MMsINC Database Search


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MMsINC code: MMs02213125

Type: Neutral
Formula: C₁₄H₁₉NO

SMILES:

O=C(N1CCC(CC1)Cc1ccccc1)C

InChI:

InChI=1/C14H19NO/c1-12(16)15-9-7-14(8-10-15)11-13-5-3-2-4-6-13/h2-6,14H,7-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7657 kcal/mol

Physical Properties
Molecular Weight: 217.312 g/mol	logS: -2.43601	SlogP: 2.48757	Reactive groups: 0

Topological Properties
Globularity: 0.0923509	Sterimol/B1: 2.41726	Sterimol/B2: 3.14258	Sterimol/B3: 3.54394
Sterimol/B4: 6.0807	Sterimol/L: 13.644

Surface and Volume Properties
Accessible surface: 449.464	Positive charged surface: 304.977	Negative charged surface: 144.487	Volume: 232.625
Hydrophobic surface: 411.4	Hydrophilic surface: 38.064

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.