MMsINC Database Search


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MMsINC code: MMs00706512

Type: Tautomer
Formula: C₂₆H₂₂N₂

SMILES:

n1c2c(n(C(C)c3ccccc3)c1Cc1c3c(ccc1)cccc3)cccc2

InChI:

InChI=1/C26H22N2/c1-19(20-10-3-2-4-11-20)28-25-17-8-7-16-24(25)27-26(28)18-22-14-9-13-21-12-5-6-15-23(21)22/h2-17,19H,18H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.318 kcal/mol

Physical Properties
Molecular Weight: 362.476 g/mol	logS: -7.30633	SlogP: 6.48507	Reactive groups: 0

Topological Properties
Globularity: 0.155236	Sterimol/B1: 1.98155	Sterimol/B2: 3.78426	Sterimol/B3: 6.60584
Sterimol/B4: 7.78267	Sterimol/L: 15.6295

Surface and Volume Properties
Accessible surface: 613.908	Positive charged surface: 343.026	Negative charged surface: 261.196	Volume: 368.25
Hydrophobic surface: 580.892	Hydrophilic surface: 33.016

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

search links for this molecule:

Parent related molecule:

MMs00706511
CHEMBRIDGE-ZINC02298354