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PUBCHEM-ZINC06401669
MMsINC code: MMs03707503
Type:
Neutral
Formula:
C
2
1
H
2
8
N
2
O
2
SMILES:
O=C(NCC(=O)NC(C)c1ccccc1)C12CC3CC(C1)CC(C2)C3
InChI:
InChI=1/C21H28N2O2/c1-14(18-5-3-2-4-6-18)23-19(24)13-22-20(25)21-10-15-7-16(11-21)9-17(8-15)12-21/h2-6,14-17H,7-13H2,1H3,(H,22,25)(H,23,24)/t14-,15-,16+,17-,21-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=66.7457 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 340.467 g/mol
logS: -5.42866
SlogP: 3.2919
Reactive groups: 0
Topological Properties
Globularity: 0.062946
Sterimol/B1: 2.2736
Sterimol/B2: 2.31037
Sterimol/B3: 5.58967
Sterimol/B4: 5.73047
Sterimol/L: 18.4726
Surface and Volume Properties
Accessible surface: 619.144
Positive charged surface: 429.399
Negative charged surface: 189.744
Volume: 344.75
Hydrophobic surface: 528.44
Hydrophilic surface: 90.704
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
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.