MMsINC Database Search


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MMsINC code: MMs01175867

Type: Neutral
Formula: C₁₅H₁₅NO

SMILES:

O=C(N(Cc1ccccc1)c1ccccc1)C

InChI:

InChI=1/C15H15NO/c1-13(17)16(15-10-6-3-7-11-15)12-14-8-4-2-5-9-14/h2-11H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3034 kcal/mol

Physical Properties
Molecular Weight: 225.291 g/mol	logS: -3.25624	SlogP: 3.5061	Reactive groups: 0

Topological Properties
Globularity: 0.186784	Sterimol/B1: 2.51242	Sterimol/B2: 3.38994	Sterimol/B3: 3.92757
Sterimol/B4: 8.19894	Sterimol/L: 12.2075

Surface and Volume Properties
Accessible surface: 446.155	Positive charged surface: 253.841	Negative charged surface: 192.314	Volume: 237.25
Hydrophobic surface: 403.751	Hydrophilic surface: 42.404

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.