MMsINC Database Search


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MMsINC code: MMs00671503

Type: Neutral
Formula: C₂₀H₂₇NO

SMILES:

O=C(NC1C2CC3CC1CC(C2)C3)c1ccc(cc1)C(C)C

InChI:

InChI=1/C20H27NO/c1-12(2)15-3-5-16(6-4-15)20(22)21-19-17-8-13-7-14(10-17)11-18(19)9-13/h3-6,12-14,17-19H,7-11H2,1-2H3,(H,21,22)/t13-,14+,17-,18+,19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5042 kcal/mol

Physical Properties
Molecular Weight: 297.442 g/mol	logS: -5.73641	SlogP: 4.3645	Reactive groups: 0

Topological Properties
Globularity: 0.0759935	Sterimol/B1: 2.72767	Sterimol/B2: 3.03851	Sterimol/B3: 5.15196
Sterimol/B4: 5.51365	Sterimol/L: 16.2596

Surface and Volume Properties
Accessible surface: 550.035	Positive charged surface: 390.623	Negative charged surface: 159.412	Volume: 312.375
Hydrophobic surface: 479.862	Hydrophilic surface: 70.173

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.