MMsINC Database Search


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MMsINC code: MMs00338416

Type: Neutral
Formula: C₂₁H₁₈N₂O₂

SMILES:

O=C1N(c2c3c1cccc3ccc2)CC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C21H18N2O2/c1-14(15-7-3-2-4-8-15)22-19(24)13-23-18-12-6-10-16-9-5-11-17(20(16)18)21(23)25/h2-12,14H,13H2,1H3,(H,22,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2117 kcal/mol

Physical Properties
Molecular Weight: 330.387 g/mol	logS: -5.74894	SlogP: 3.7729	Reactive groups: 0

Topological Properties
Globularity: 0.0638179	Sterimol/B1: 2.44288	Sterimol/B2: 2.62698	Sterimol/B3: 4.81295
Sterimol/B4: 7.45068	Sterimol/L: 17.4706

Surface and Volume Properties
Accessible surface: 601.511	Positive charged surface: 329.316	Negative charged surface: 260.937	Volume: 323.875
Hydrophobic surface: 507.604	Hydrophilic surface: 93.907

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.