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ANALYTICONDISCOVERY-ZINC03841151
MMsINC code: MMs00027968
Type:
Neutral
Formula:
C
2
2
H
2
9
N
3
O
4
SMILES:
Oc1ccc(cc1)CC1NC(=O)C2N(CCC(NC(=O)C3CCCCC3)C2)C1=O
InChI:
InChI=1/C22H29N3O4/c26-17-8-6-14(7-9-17)12-18-22(29)25-11-10-16(13-19(25)21(28)24-18)23-20(27)15-4-2-1-3-5-15/h6-9,15-16,18-19,26H,1-5,10-13H2,(H,23,27)(H,24,28)/t16-,18+,19-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=107.935 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 399.491 g/mol
logS: -4.02542
SlogP: 1.48917
Reactive groups: 0
Topological Properties
Globularity: 0.0411897
Sterimol/B1: 3.25899
Sterimol/B2: 4.48819
Sterimol/B3: 4.7029
Sterimol/B4: 5.13883
Sterimol/L: 20.7652
Surface and Volume Properties
Accessible surface: 666.434
Positive charged surface: 456.936
Negative charged surface: 209.498
Volume: 380.125
Hydrophobic surface: 489.834
Hydrophilic surface: 176.6
Pharmacophoric Properties
Hydrogen bond donors: 3
Hydrogen bond acceptors: 4
Acid groups: 0
Basic groups: 0
Chiral centers: 3
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 0
Oprea's lead like rule: 1
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Ions/Tautomers related molecules
: no related molecules available.