MMsINC Database Search


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MMsINC code: MMs02217405

Type: Neutral
Formula: C₁₆H₁₅NO

SMILES:

O=C(Nc1cc2Cc3c(-c2cc1)cccc3)CC

InChI:

InChI=1/C16H15NO/c1-2-16(18)17-13-7-8-15-12(10-13)9-11-5-3-4-6-14(11)15/h3-8,10H,2,9H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2888 kcal/mol

Physical Properties
Molecular Weight: 237.302 g/mol	logS: -4.69336	SlogP: 3.60627	Reactive groups: 0

Topological Properties
Globularity: 0.0184314	Sterimol/B1: 2.51664	Sterimol/B2: 3.17108	Sterimol/B3: 3.40464
Sterimol/B4: 4.6338	Sterimol/L: 16.5828

Surface and Volume Properties
Accessible surface: 477.984	Positive charged surface: 298.76	Negative charged surface: 168.21	Volume: 242.5
Hydrophobic surface: 413.124	Hydrophilic surface: 64.86

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.