MMsINC Database Search


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MMsINC code: MMs02547364

Type: Neutral
Formula: C₂₄H₂₄N₄

SMILES:

n12c(nc(-c3ccc(cc3)-c3ccccc3)c1CN1CCNCC1)C=CC=C2

InChI:

InChI=1/C24H24N4/c1-2-6-19(7-3-1)20-9-11-21(12-10-20)24-22(18-27-16-13-25-14-17-27)28-15-5-4-8-23(28)26-24/h1-12,15,25H,13-14,16-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.923 kcal/mol

Physical Properties
Molecular Weight: 368.484 g/mol	logS: -5.37743	SlogP: 4.3862	Reactive groups: 0

Topological Properties
Globularity: 0.0437074	Sterimol/B1: 3.38964	Sterimol/B2: 3.64257	Sterimol/B3: 6.08705
Sterimol/B4: 6.13223	Sterimol/L: 17.7938

Surface and Volume Properties
Accessible surface: 643.874	Positive charged surface: 396.358	Negative charged surface: 235.079	Volume: 377.125
Hydrophobic surface: 588.63	Hydrophilic surface: 55.244

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: 1

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Ions/Tautomers related molecules

MMs02547366
OAKWOOD-ZINC02599620