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MMsINC code: MMs00992967

Type: Neutral
Formula: C₂₅H₃₂N₄O

SMILES:

O=C(N1CC(CC(C1)C)C)CCc1c(c2c(nc1C)n(nc2C)-c1ccccc1)C

InChI:

InChI=1/C25H32N4O/c1-16-13-17(2)15-28(14-16)23(30)12-11-22-18(3)24-20(5)27-29(25(24)26-19(22)4)21-9-7-6-8-10-21/h6-10,16-17H,11-15H2,1-5H3/t16-,17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.649 kcal/mol

Physical Properties
Molecular Weight: 404.558 g/mol	logS: -5.60631	SlogP: 4.78283	Reactive groups: 0

Topological Properties
Globularity: 0.0960207	Sterimol/B1: 2.79143	Sterimol/B2: 4.05815	Sterimol/B3: 5.08768
Sterimol/B4: 8.21086	Sterimol/L: 19.297

Surface and Volume Properties
Accessible surface: 725.662	Positive charged surface: 474.08	Negative charged surface: 245.526	Volume: 419
Hydrophobic surface: 642.528	Hydrophilic surface: 83.134

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.