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PUBCHEM-ZINC05924580
MMsINC code: MMs03445702
Type:
Neutral
Formula:
C
2
1
H
2
8
N
3
O
2
+
SMILES:
OC12CC3(CC(C1)CC(C3)C2)C(=O)Nc1[n+](c2c([nH]1)cccc2)CCC
InChI:
InChI=1/C21H27N3O2/c1-2-7-24-17-6-4-3-5-16(17)22-19(24)23-18(25)20-9-14-8-15(10-20)12-21(26,11-14)13-20/h3-6,14-15,26H,2,7-13H2,1H3,(H,22,23,25)/p+1/t14-,15+,20+,21-
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=17.4545 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 354.474 g/mol
logS: -4.55876
SlogP: 3.4016
Reactive groups: 0
Topological Properties
Globularity: 0.0701912
Sterimol/B1: 2.05297
Sterimol/B2: 3.42005
Sterimol/B3: 4.25465
Sterimol/B4: 9.28677
Sterimol/L: 16.2718
Surface and Volume Properties
Accessible surface: 596.932
Positive charged surface: 428.703
Negative charged surface: 168.229
Volume: 348.25
Hydrophobic surface: 469.968
Hydrophilic surface: 126.964
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Acid groups: 0
Basic groups: 3
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
: no related molecules available.