MMsINC Database Search


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MMsINC code: MMs02614220

Type: Neutral
Formula: C₂₆H₂₆N₄

SMILES:

n1c(cc(nc1-c1ccccc1)N(CC)CC)-c1cc(cnc1)-c1ccc(cc1)C

InChI:

InChI=1/C26H26N4/c1-4-30(5-2)25-16-24(28-26(29-25)21-9-7-6-8-10-21)23-15-22(17-27-18-23)20-13-11-19(3)12-14-20/h6-18H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.605 kcal/mol

Physical Properties
Molecular Weight: 394.522 g/mol	logS: -7.90383	SlogP: 6.02722	Reactive groups: 0

Topological Properties
Globularity: 0.0194243	Sterimol/B1: 2.0848	Sterimol/B2: 2.56384	Sterimol/B3: 4.52026
Sterimol/B4: 11.4346	Sterimol/L: 18.7594

Surface and Volume Properties
Accessible surface: 697.727	Positive charged surface: 422.45	Negative charged surface: 255.419	Volume: 412.125
Hydrophobic surface: 600.67	Hydrophilic surface: 97.057

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: 1

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Ions/Tautomers related molecules: no related molecules available.