MMsINC Database Search


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MMsINC code: MMs02125727

Type: Neutral
Formula: C₂₃H₂₂N₄O

SMILES:

O(c1ccc(cc1)-c1c2c(ncnc2N)n(c1)C1CCCC1)c1ccccc1

InChI:

InChI=1/C23H22N4O/c24-22-21-20(14-27(17-6-4-5-7-17)23(21)26-15-25-22)16-10-12-19(13-11-16)28-18-8-2-1-3-9-18/h1-3,8-15,17H,4-7H2,(H2,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3812 kcal/mol

Physical Properties
Molecular Weight: 370.456 g/mol	logS: -6.90586	SlogP: 5.6834	Reactive groups: 0

Topological Properties
Globularity: 0.060083	Sterimol/B1: 2.64191	Sterimol/B2: 3.56184	Sterimol/B3: 4.80634
Sterimol/B4: 8.13571	Sterimol/L: 16.8293

Surface and Volume Properties
Accessible surface: 639.301	Positive charged surface: 422.78	Negative charged surface: 211.869	Volume: 364
Hydrophobic surface: 527.656	Hydrophilic surface: 111.645

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.