MMsINC Database Search


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MMsINC code: MMs02290961

Type: Neutral
Formula: C₂₃H₂₂N₂O

SMILES:

O=C1NC(C1N(Cc1ccccc1)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C23H22N2O/c26-23-22(21(24-23)20-14-8-3-9-15-20)25(16-18-10-4-1-5-11-18)17-19-12-6-2-7-13-19/h1-15,21-22H,16-17H2,(H,24,26)/t21-,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.158 kcal/mol

Physical Properties
Molecular Weight: 342.442 g/mol	logS: -5.11354	SlogP: 4.5568	Reactive groups: 0

Topological Properties
Globularity: 0.224629	Sterimol/B1: 3.50776	Sterimol/B2: 3.90392	Sterimol/B3: 6.21255
Sterimol/B4: 7.52465	Sterimol/L: 15.5026

Surface and Volume Properties
Accessible surface: 611.479	Positive charged surface: 338.978	Negative charged surface: 267.449	Volume: 350.375
Hydrophobic surface: 536.578	Hydrophilic surface: 74.901

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.