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AURORAFEINCHEMIE-ZINC05351814
MMsINC code: MMs00474837
Type:
Neutral
Formula:
C
2
0
H
2
5
N
3
O
3
SMILES:
O=C1Nc2c(cccc2CC)C12NC(C1C2C(=O)N(CCCC)C1=O)C
InChI:
InChI=1/C20H25N3O3/c1-4-6-10-23-17(24)14-11(3)22-20(15(14)18(23)25)13-9-7-8-12(5-2)16(13)21-19(20)26/h7-9,11,14-15,22H,4-6,10H2,1-3H3,(H,21,26)/t11-,14+,15-,20-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=63.4823 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 355.438 g/mol
logS: -3.78794
SlogP: 2.10087
Reactive groups: 0
Topological Properties
Globularity: 0.0885128
Sterimol/B1: 2.59748
Sterimol/B2: 3.15641
Sterimol/B3: 4.8116
Sterimol/B4: 7.39851
Sterimol/L: 15.8069
Surface and Volume Properties
Accessible surface: 583.13
Positive charged surface: 389.082
Negative charged surface: 194.048
Volume: 341
Hydrophobic surface: 411.636
Hydrophilic surface: 171.494
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Acid groups: 0
Basic groups: 0
Chiral centers: 4
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.