MMsINC Database Search


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MMsINC code: MMs02338610

Type: Neutral
Formula: C₁₅H₂₁NO

SMILES:

OC1(C2CCC1CC2)c1ccc(N(C)C)cc1

InChI:

InChI=1/C15H21NO/c1-16(2)14-9-7-13(8-10-14)15(17)11-3-4-12(15)6-5-11/h7-12,17H,3-6H2,1-2H3/t11-,12+,15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5482 kcal/mol

Physical Properties
Molecular Weight: 231.339 g/mol	logS: -2.34073	SlogP: 3.0717	Reactive groups: 0

Topological Properties
Globularity: 0.104098	Sterimol/B1: 2.23161	Sterimol/B2: 3.81986	Sterimol/B3: 4.13364
Sterimol/B4: 5.16801	Sterimol/L: 13.1991

Surface and Volume Properties
Accessible surface: 452.047	Positive charged surface: 354.916	Negative charged surface: 97.1316	Volume: 247.125
Hydrophobic surface: 416.329	Hydrophilic surface: 35.718

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.