MMsINC Database Search


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MMsINC code: MMs01250046

Type: Tautomer
Formula: C₂₇H₁₈N₂

SMILES:

n1c2c3c(c4c(c2n(c1-c1ccccc1)-c1ccccc1)cccc4)cccc3

InChI:

InChI=1/C27H18N2/c1-3-11-19(12-4-1)27-28-25-23-17-9-7-15-21(23)22-16-8-10-18-24(22)26(25)29(27)20-13-5-2-6-14-20/h1-18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.379 kcal/mol

Physical Properties
Molecular Weight: 370.455 g/mol	logS: -9.96387	SlogP: 6.9989	Reactive groups: 0

Topological Properties
Globularity: 0.0369953	Sterimol/B1: 3.21392	Sterimol/B2: 3.42316	Sterimol/B3: 3.62269
Sterimol/B4: 8.48886	Sterimol/L: 15.3782

Surface and Volume Properties
Accessible surface: 615.057	Positive charged surface: 318.935	Negative charged surface: 274.097	Volume: 368.5
Hydrophobic surface: 601.042	Hydrophilic surface: 14.015

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs01250045
ENAMINE-ZINC02336997