MMsINC Database Search


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MMsINC code: MMs00901314

Type: Neutral
Formula: C₂₅H₂₄N₄O

SMILES:

O=C(NCCN(CC)c1ccccc1)c1cc(nc2c1cccc2)-c1cccnc1

InChI:

InChI=1/C25H24N4O/c1-2-29(20-10-4-3-5-11-20)16-15-27-25(30)22-17-24(19-9-8-14-26-18-19)28-23-13-7-6-12-21(22)23/h3-14,17-18H,2,15-16H2,1H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.207 kcal/mol

Physical Properties
Molecular Weight: 396.494 g/mol	logS: -5.30555	SlogP: 4.5531	Reactive groups: 0

Topological Properties
Globularity: 0.0965042	Sterimol/B1: 2.46068	Sterimol/B2: 5.87375	Sterimol/B3: 7.88514
Sterimol/B4: 8.15444	Sterimol/L: 17.9299

Surface and Volume Properties
Accessible surface: 706.051	Positive charged surface: 441.041	Negative charged surface: 253.339	Volume: 398.5
Hydrophobic surface: 601.783	Hydrophilic surface: 104.268

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.