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MMsINC code: MMs02547536

Type: Neutral
Formula: C₂₅H₂₆N₄

SMILES:

n12C=C(C=Cc1nc(-c1ccc(cc1)-c1ccccc1)c2CN1CCNCC1)C

InChI:

InChI=1/C25H26N4/c1-19-7-12-24-27-25(23(29(24)17-19)18-28-15-13-26-14-16-28)22-10-8-21(9-11-22)20-5-3-2-4-6-20/h2-12,17,26H,13-16,18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.031 kcal/mol

Physical Properties
Molecular Weight: 382.511 g/mol	logS: -5.39438	SlogP: 4.7763	Reactive groups: 0

Topological Properties
Globularity: 0.0400827	Sterimol/B1: 2.9378	Sterimol/B2: 4.06328	Sterimol/B3: 4.27316
Sterimol/B4: 7.77112	Sterimol/L: 19.0126

Surface and Volume Properties
Accessible surface: 662.643	Positive charged surface: 419.232	Negative charged surface: 231.408	Volume: 394.125
Hydrophobic surface: 608.807	Hydrophilic surface: 53.836

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules

MMs02547538
OAKWOOD-ZINC02599682