MMsINC Database Search


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MMsINC code: MMs01298018

Type: Neutral
Formula: C₂₁H₁₈N₂O₂

SMILES:

O=C(C(=Cc1cn(nc1-c1ccccc1)-c1ccccc1)C(=O)C)C

InChI:

InChI=1/C21H18N2O2/c1-15(24)20(16(2)25)13-18-14-23(19-11-7-4-8-12-19)22-21(18)17-9-5-3-6-10-17/h3-14H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.924 kcal/mol

Physical Properties
Molecular Weight: 330.387 g/mol	logS: -5.10036	SlogP: 4.1007	Reactive groups: 1

Topological Properties
Globularity: 0.0324206	Sterimol/B1: 2.11625	Sterimol/B2: 2.69179	Sterimol/B3: 3.56504
Sterimol/B4: 11.3556	Sterimol/L: 14.9882

Surface and Volume Properties
Accessible surface: 589.945	Positive charged surface: 287.503	Negative charged surface: 302.442	Volume: 329
Hydrophobic surface: 498.229	Hydrophilic surface: 91.716

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.