MMsINC Database Search


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MMsINC code: MMs00635799

Type: Neutral
Formula: C₁₄H₁₅NO

SMILES:

O=C(C)c1cc2c3CCCCc3[nH]c2cc1

InChI:

InChI=1/C14H15NO/c1-9(16)10-6-7-14-12(8-10)11-4-2-3-5-13(11)15-14/h6-8,15H,2-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2437 kcal/mol

Physical Properties
Molecular Weight: 213.28 g/mol	logS: -3.07586	SlogP: 3.24924	Reactive groups: 0

Topological Properties
Globularity: 0.0281682	Sterimol/B1: 2.93549	Sterimol/B2: 2.96333	Sterimol/B3: 3.56956
Sterimol/B4: 5.00382	Sterimol/L: 13.9568

Surface and Volume Properties
Accessible surface: 431.83	Positive charged surface: 289.588	Negative charged surface: 136.145	Volume: 220.25
Hydrophobic surface: 362.988	Hydrophilic surface: 68.842

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.