MMsINC Database Search


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MMsINC code: MMs02341577

Type: Neutral
Formula: C₁₄H₂₁NO

SMILES:

OC1(CCCCC1)c1ccccc1N(C)C

InChI:

InChI=1/C14H21NO/c1-15(2)13-9-5-4-8-12(13)14(16)10-6-3-7-11-14/h4-5,8-9,16H,3,6-7,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.696 kcal/mol

Physical Properties
Molecular Weight: 219.328 g/mol	logS: -2.55445	SlogP: 3.2158	Reactive groups: 0

Topological Properties
Globularity: 0.25089	Sterimol/B1: 2.35499	Sterimol/B2: 2.50211	Sterimol/B3: 4.9418
Sterimol/B4: 6.8263	Sterimol/L: 11.9281

Surface and Volume Properties
Accessible surface: 424.171	Positive charged surface: 326.479	Negative charged surface: 97.6915	Volume: 237.5
Hydrophobic surface: 398.494	Hydrophilic surface: 25.677

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.