MMsINC Database Search


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MMsINC code: MMs00233339

Type: Neutral
Formula: C₂₀H₂₃NO

SMILES:

O=C(N1CCC(CC1)Cc1ccccc1)c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.835 kcal/mol

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

Topological Properties
Globularity: 0.101562	Sterimol/B1: 2.27092	Sterimol/B2: 3.95262	Sterimol/B3: 5.45912
Sterimol/B4: 6.28399	Sterimol/L: 16.0355

Surface and Volume Properties
Accessible surface: 566.955	Positive charged surface: 362.41	Negative charged surface: 204.544	Volume: 311.125
Hydrophobic surface: 532.677	Hydrophilic surface: 34.278

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.