MMsINC Database Search


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MMsINC code: MMs00858681

Type: Neutral
Formula: C₂₃H₂₂N₄O

SMILES:

O(C)c1ccc(-n2cc(c3c2ncnc3N2CCCC2)-c2ccccc2)cc1

InChI:

InChI=1/C23H22N4O/c1-28-19-11-9-18(10-12-19)27-15-20(17-7-3-2-4-8-17)21-22(24-16-25-23(21)27)26-13-5-6-14-26/h2-4,7-12,15-16H,5-6,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.134 kcal/mol

Physical Properties
Molecular Weight: 370.456 g/mol	logS: -6.80038	SlogP: 4.6963	Reactive groups: 0

Topological Properties
Globularity: 0.0590098	Sterimol/B1: 2.90674	Sterimol/B2: 4.08403	Sterimol/B3: 5.23691
Sterimol/B4: 6.0525	Sterimol/L: 17.3919

Surface and Volume Properties
Accessible surface: 627.324	Positive charged surface: 449.187	Negative charged surface: 175.664	Volume: 366
Hydrophobic surface: 546.717	Hydrophilic surface: 80.607

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.