MMsINC Database Search


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MMsINC code: MMs00233352

Type: Neutral
Formula: C₂₀H₂₃NO

SMILES:

O=C(N1CCC(CC1)Cc1ccccc1)c1ccccc1C

InChI:

InChI=1/C20H23NO/c1-16-7-5-6-10-19(16)20(22)21-13-11-18(12-14-21)15-17-8-3-2-4-9-17/h2-10,18H,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8109 kcal/mol

Physical Properties
Molecular Weight: 293.41 g/mol	logS: -4.67047	SlogP: 4.08989	Reactive groups: 0

Topological Properties
Globularity: 0.113516	Sterimol/B1: 2.40961	Sterimol/B2: 4.03182	Sterimol/B3: 5.40026
Sterimol/B4: 5.62812	Sterimol/L: 14.8273

Surface and Volume Properties
Accessible surface: 548.984	Positive charged surface: 349.839	Negative charged surface: 199.145	Volume: 311.625
Hydrophobic surface: 525.227	Hydrophilic surface: 23.757

Pharmacophoric Properties
Hydrogen bond donors: 0	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.