MMsINC Database Search


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MMsINC code: MMs01744954

Type: Neutral
Formula: C₂₁H₁₈N₂O₂

SMILES:

O=C1N(Cc2ccccc2)C(=O)CC1Nc1cc2c(cc1)cccc2

InChI:

InChI=1/C21H18N2O2/c24-20-13-19(21(25)23(20)14-15-6-2-1-3-7-15)22-18-11-10-16-8-4-5-9-17(16)12-18/h1-12,19,22H,13-14H2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5622 kcal/mol

Physical Properties
Molecular Weight: 330.387 g/mol	logS: -5.31177	SlogP: 3.8458	Reactive groups: 0

Topological Properties
Globularity: 0.0995679	Sterimol/B1: 2.4798	Sterimol/B2: 3.71065	Sterimol/B3: 3.8275
Sterimol/B4: 8.07583	Sterimol/L: 16.3093

Surface and Volume Properties
Accessible surface: 587.326	Positive charged surface: 322.412	Negative charged surface: 253.642	Volume: 321.5
Hydrophobic surface: 505.525	Hydrophilic surface: 81.801

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.