MMsINC Database Search


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MMsINC code: MMs03261414

Type: Neutral
Formula: C₂₁H₁₈N₆

SMILES:

n1nn(c2c1cccc2)C(n1nnc2c1cccc2)(C)c1ccc(cc1)C

InChI:

InChI=1/C21H18N6/c1-15-11-13-16(14-12-15)21(2,26-19-9-5-3-7-17(19)22-24-26)27-20-10-6-4-8-18(20)23-25-27/h3-14H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.441 kcal/mol

Physical Properties
Molecular Weight: 354.417 g/mol	logS: -5.13579	SlogP: 4.06522	Reactive groups: 0

Topological Properties
Globularity: 0.215958	Sterimol/B1: 3.53252	Sterimol/B2: 3.6239	Sterimol/B3: 5.12699
Sterimol/B4: 7.36392	Sterimol/L: 14.9644

Surface and Volume Properties
Accessible surface: 576.303	Positive charged surface: 298.061	Negative charged surface: 278.242	Volume: 341
Hydrophobic surface: 478.28	Hydrophilic surface: 98.023

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: no related molecules available.