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MMsINC code: MMs01059018

Type: Neutral
Formula: C₂₅H₂₄N₄O

SMILES:

O=C(N1CCc2c(C1)cccc2)Cc1ccc(-n2c3ncccc3nc2CC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.391 kcal/mol

Physical Properties
Molecular Weight: 396.494 g/mol	logS: -5.74881	SlogP: 4.37661	Reactive groups: 0

Topological Properties
Globularity: 0.045095	Sterimol/B1: 2.51992	Sterimol/B2: 3.58606	Sterimol/B3: 3.93893
Sterimol/B4: 9.05151	Sterimol/L: 19.9923

Surface and Volume Properties
Accessible surface: 690.228	Positive charged surface: 468.045	Negative charged surface: 222.182	Volume: 392.75
Hydrophobic surface: 607.73	Hydrophilic surface: 82.498

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.