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MMsINC code: MMs00865893

Type: Tautomer
Formula: C₂₅H₂₇N₅

SMILES:

n1cnc2n(cc(c2c1N1CCN(CC1)CC)-c1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C25H27N5/c1-3-28-13-15-29(16-14-28)24-23-22(20-7-5-4-6-8-20)17-30(25(23)27-18-26-24)21-11-9-19(2)10-12-21/h4-12,17-18H,3,13-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.049 kcal/mol

Physical Properties
Molecular Weight: 397.526 g/mol	logS: -7.04548	SlogP: 4.53782	Reactive groups: 0

Topological Properties
Globularity: 0.0589173	Sterimol/B1: 2.41568	Sterimol/B2: 4.45202	Sterimol/B3: 4.78185
Sterimol/B4: 7.37255	Sterimol/L: 19.675

Surface and Volume Properties
Accessible surface: 678.93	Positive charged surface: 473.206	Negative charged surface: 202.175	Volume: 407
Hydrophobic surface: 587.688	Hydrophilic surface: 91.242

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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Parent related molecule:

MMs00865892
CHEMDIV-ZINC01447586