MMsINC Database Search


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MMsINC code: MMs02686351

Type: Neutral
Formula: C₁₄H₁₉NO

SMILES:

O=C(Nc1ccccc1)CC1CCCCC1

InChI:

InChI=1/C14H19NO/c16-14(11-12-7-3-1-4-8-12)15-13-9-5-2-6-10-13/h2,5-6,9-10,12H,1,3-4,7-8,11H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0247 kcal/mol

Physical Properties
Molecular Weight: 217.312 g/mol	logS: -4.27016	SlogP: 3.5955	Reactive groups: 0

Topological Properties
Globularity: 0.0661073	Sterimol/B1: 2.84229	Sterimol/B2: 3.02184	Sterimol/B3: 3.21395
Sterimol/B4: 4.45053	Sterimol/L: 14.5267

Surface and Volume Properties
Accessible surface: 463.202	Positive charged surface: 323.965	Negative charged surface: 139.237	Volume: 232.125
Hydrophobic surface: 429.252	Hydrophilic surface: 33.95

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.