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ANALYTICONDISCOVERY-ZINC05434175
MMsINC code: MMs00038074
Type:
Neutral
Formula:
C
2
0
H
2
9
N
3
O
2
SMILES:
OCCNC(=O)CC1CCN(CC1CC)Cc1c2c([nH]c1)cccc2
InChI:
InChI=1/C20H29N3O2/c1-2-15-13-23(9-7-16(15)11-20(25)21-8-10-24)14-17-12-22-19-6-4-3-5-18(17)19/h3-6,12,15-16,22,24H,2,7-11,13-14H2,1H3,(H,21,25)/t15-,16-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=65.7186 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 343.471 g/mol
logS: -2.74388
SlogP: 2.781
Reactive groups: 0
Topological Properties
Globularity: 0.0734552
Sterimol/B1: 2.32926
Sterimol/B2: 3.35312
Sterimol/B3: 4.06234
Sterimol/B4: 9.68872
Sterimol/L: 18.2631
Surface and Volume Properties
Accessible surface: 638.528
Positive charged surface: 462.837
Negative charged surface: 171.945
Volume: 351.375
Hydrophobic surface: 478.089
Hydrophilic surface: 160.439
Pharmacophoric Properties
Hydrogen bond donors: 3
Hydrogen bond acceptors: 3
Acid groups: 0
Basic groups: 0
Chiral centers: 2
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
MMs00038075
ANALYTICONDISCOVERY-ZINC05434175