MMsINC Database Search


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MMsINC code: MMs00651562

Type: Neutral
Formula: C₂₃H₂₂N₄O

SMILES:

O=C(NCc1cn(nc1)C)c1cc(nc2c1cccc2)-c1cc(C)c(cc1)C

InChI:

InChI=1/C23H22N4O/c1-15-8-9-18(10-16(15)2)22-11-20(19-6-4-5-7-21(19)26-22)23(28)24-12-17-13-25-27(3)14-17/h4-11,13-14H,12H2,1-3H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4106 kcal/mol

Physical Properties
Molecular Weight: 370.456 g/mol	logS: -5.56052	SlogP: 4.80774	Reactive groups: 0

Topological Properties
Globularity: 0.0361284	Sterimol/B1: 2.21388	Sterimol/B2: 3.57284	Sterimol/B3: 4.01624
Sterimol/B4: 12.33	Sterimol/L: 16.4534

Surface and Volume Properties
Accessible surface: 666.46	Positive charged surface: 421.519	Negative charged surface: 234.899	Volume: 368.125
Hydrophobic surface: 577.184	Hydrophilic surface: 89.276

Pharmacophoric Properties
Hydrogen bond donors: 1	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.