MMsINC Database Search


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MMsINC code: MMs01020315

Type: Neutral
Formula: C₂₃H₂₂N₄O

SMILES:

O=C(NCc1ccc(cc1)C)c1c2c(nc(c1)C)n(nc2C)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.186 kcal/mol

Physical Properties
Molecular Weight: 370.456 g/mol	logS: -6.37912	SlogP: 4.54216	Reactive groups: 0

Topological Properties
Globularity: 0.0543436	Sterimol/B1: 2.57105	Sterimol/B2: 4.5318	Sterimol/B3: 4.9607
Sterimol/B4: 6.56633	Sterimol/L: 20.4047

Surface and Volume Properties
Accessible surface: 678.602	Positive charged surface: 405.069	Negative charged surface: 268.306	Volume: 368.625
Hydrophobic surface: 630.565	Hydrophilic surface: 48.037

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.