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MMsINC code: MMs00711899

Type: Neutral
Formula: C₂₅H₂₈N₄

SMILES:

n1ccccc1CN1CCN(CC1)Cc1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C25H28N4/c1-2-29-24-9-4-3-8-22(24)23-17-20(10-11-25(23)29)18-27-13-15-28(16-14-27)19-21-7-5-6-12-26-21/h3-12,17H,2,13-16,18-19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.342 kcal/mol

Physical Properties
Molecular Weight: 384.527 g/mol	logS: -4.32354	SlogP: 5.3264	Reactive groups: 0

Topological Properties
Globularity: 0.101578	Sterimol/B1: 2.12699	Sterimol/B2: 4.95155	Sterimol/B3: 6.35126
Sterimol/B4: 6.65285	Sterimol/L: 17.0578

Surface and Volume Properties
Accessible surface: 696.104	Positive charged surface: 483.438	Negative charged surface: 201.763	Volume: 401.875
Hydrophobic surface: 651.89	Hydrophilic surface: 44.214

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs00711901
CHEMBRIDGE-ZINC02501460