MMsINC Database Search


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MMsINC code: MMs00865946

Type: Neutral
Formula: C₂₃H₂₂N₄O

SMILES:

O1CCN(CC1)c1ncnc2n(cc(c12)-c1ccccc1)-c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.436 kcal/mol

Physical Properties
Molecular Weight: 370.456 g/mol	logS: -6.96302	SlogP: 4.23252	Reactive groups: 0

Topological Properties
Globularity: 0.0954276	Sterimol/B1: 2.44512	Sterimol/B2: 4.53207	Sterimol/B3: 4.92583
Sterimol/B4: 7.16546	Sterimol/L: 15.9864

Surface and Volume Properties
Accessible surface: 621.37	Positive charged surface: 428.889	Negative charged surface: 189.604	Volume: 368.25
Hydrophobic surface: 542.162	Hydrophilic surface: 79.208

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: 1

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Ions/Tautomers related molecules: no related molecules available.