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PUBCHEM-ZINC06864812
MMsINC code: MMs03882964
Type:
Neutral
Formula:
C
2
1
H
2
7
N
3
O
3
SMILES:
OCC(NC(=O)\C=C\c1c2c([nH]c1)cccc2)C(=O)NCC1CCCCC1
InChI:
InChI=1/C21H27N3O3/c25-14-19(21(27)23-12-15-6-2-1-3-7-15)24-20(26)11-10-16-13-22-18-9-5-4-8-17(16)18/h4-5,8-11,13,15,19,22,25H,1-3,6-7,12,14H2,(H,23,27)(H,24,26)/b11-10+/t19-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=54.5475 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 369.465 g/mol
logS: -4.47113
SlogP: 2.3547
Reactive groups: 0
Topological Properties
Globularity: 0.0342477
Sterimol/B1: 2.50416
Sterimol/B2: 3.17468
Sterimol/B3: 5.47089
Sterimol/B4: 5.99221
Sterimol/L: 22.4172
Surface and Volume Properties
Accessible surface: 688.541
Positive charged surface: 448.173
Negative charged surface: 234.524
Volume: 367.875
Hydrophobic surface: 524.199
Hydrophilic surface: 164.342
Pharmacophoric Properties
Hydrogen bond donors: 4
Hydrogen bond acceptors: 3
Acid groups: 0
Basic groups: 0
Chiral centers: 1
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.