MMsINC Database Search


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MMsINC code: MMs03261589

Type: Neutral
Formula: C₁₆H₁₅NO

SMILES:

O=C1N(CC1c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C16H15NO/c1-12-7-9-14(10-8-12)17-11-15(16(17)18)13-5-3-2-4-6-13/h2-10,15H,11H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4921 kcal/mol

Physical Properties
Molecular Weight: 237.302 g/mol	logS: -3.80767	SlogP: 3.12542	Reactive groups: 0

Topological Properties
Globularity: 0.0774124	Sterimol/B1: 3.14042	Sterimol/B2: 3.70453	Sterimol/B3: 4.46634
Sterimol/B4: 4.58723	Sterimol/L: 15.5954

Surface and Volume Properties
Accessible surface: 476.797	Positive charged surface: 227.142	Negative charged surface: 203.505	Volume: 245.25
Hydrophobic surface: 434.25	Hydrophilic surface: 42.547

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.