MMsINC Database Search


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MMsINC code: MMs00110106

Type: Neutral
Formula: C₁₅H₁₅NO

SMILES:

O=C(NCc1ccccc1C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5338 kcal/mol

Physical Properties
Molecular Weight: 225.291 g/mol	logS: -3.77283	SlogP: 3.19142	Reactive groups: 0

Topological Properties
Globularity: 0.131125	Sterimol/B1: 2.28161	Sterimol/B2: 4.16827	Sterimol/B3: 4.32815
Sterimol/B4: 6.23158	Sterimol/L: 14.3038

Surface and Volume Properties
Accessible surface: 466.77	Positive charged surface: 257.311	Negative charged surface: 209.459	Volume: 234.25
Hydrophobic surface: 422.972	Hydrophilic surface: 43.798

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.