MMsINC Database Search


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MMsINC code: MMs01156078

Type: Neutral
Formula: C₂₃H₂₂N₄O

SMILES:

O=C(NCc1ccccc1)c1n(nc(c1)-c1n(ccc1)C)-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0108 kcal/mol

Physical Properties
Molecular Weight: 370.456 g/mol	logS: -4.78087	SlogP: 4.74182	Reactive groups: 0

Topological Properties
Globularity: 0.0579733	Sterimol/B1: 2.47512	Sterimol/B2: 3.49548	Sterimol/B3: 3.8381
Sterimol/B4: 11.8309	Sterimol/L: 17.1408

Surface and Volume Properties
Accessible surface: 686.979	Positive charged surface: 402.036	Negative charged surface: 284.943	Volume: 373.75
Hydrophobic surface: 612.564	Hydrophilic surface: 74.415

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