MMsINC Database Search


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MMsINC code: MMs02161619

Type: Neutral
Formula: C₂₇H₂₂N₄

SMILES:

n1n(-c2nnc(c(c2-c2ccccc2)-c2ccccc2)-c2ccccc2)c(cc1C)C

InChI:

InChI=1/C27H22N4/c1-19-18-20(2)31(30-19)27-25(22-14-8-4-9-15-22)24(21-12-6-3-7-13-21)26(28-29-27)23-16-10-5-11-17-23/h3-18H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.218 kcal/mol

Physical Properties
Molecular Weight: 402.501 g/mol	logS: -8.45945	SlogP: 6.28014	Reactive groups: 0

Topological Properties
Globularity: 0.078901	Sterimol/B1: 3.46339	Sterimol/B2: 3.74428	Sterimol/B3: 5.73416
Sterimol/B4: 6.28701	Sterimol/L: 16.4859

Surface and Volume Properties
Accessible surface: 651.208	Positive charged surface: 401.348	Negative charged surface: 245.521	Volume: 402.5
Hydrophobic surface: 609.383	Hydrophilic surface: 41.825

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: 0

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Ions/Tautomers related molecules: no related molecules available.