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MMsINC code: MMs00904426

Type: Neutral
Formula: C₂₅H₂₄N₄O

SMILES:

O=C(NCCN(Cc1ccccc1)C)c1cc(nc2c1cccc2)-c1cccnc1

InChI:

InChI=1/C25H24N4O/c1-29(18-19-8-3-2-4-9-19)15-14-27-25(30)22-16-24(20-10-7-13-26-17-20)28-23-12-6-5-11-21(22)23/h2-13,16-17H,14-15,18H2,1H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.061 kcal/mol

Physical Properties
Molecular Weight: 396.494 g/mol	logS: -4.92238	SlogP: 4.425	Reactive groups: 0

Topological Properties
Globularity: 0.0302216	Sterimol/B1: 2.39353	Sterimol/B2: 5.54236	Sterimol/B3: 6.02883
Sterimol/B4: 8.05411	Sterimol/L: 19.8138

Surface and Volume Properties
Accessible surface: 709.002	Positive charged surface: 458.467	Negative charged surface: 239.464	Volume: 398
Hydrophobic surface: 632.222	Hydrophilic surface: 76.78

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00904427
CHEMDIV-ZINC03026008