MMsINC Database Search


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MMsINC code: MMs01176786

Type: Neutral
Formula: C₂₃H₂₂N₄O

SMILES:

O=C(N(Cc1cc2c(nc1)cccc2)CC(C)C)c1cc2nccnc2cc1

InChI:

InChI=1/C23H22N4O/c1-16(2)14-27(15-17-11-18-5-3-4-6-20(18)26-13-17)23(28)19-7-8-21-22(12-19)25-10-9-24-21/h3-13,16H,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.384 kcal/mol

Physical Properties
Molecular Weight: 370.456 g/mol	logS: -3.81141	SlogP: 4.7428	Reactive groups: 0

Topological Properties
Globularity: 0.0920052	Sterimol/B1: 2.97572	Sterimol/B2: 3.28021	Sterimol/B3: 4.82925
Sterimol/B4: 8.62422	Sterimol/L: 17.0744

Surface and Volume Properties
Accessible surface: 619.89	Positive charged surface: 404.417	Negative charged surface: 210.179	Volume: 364.125
Hydrophobic surface: 500.05	Hydrophilic surface: 119.84

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.