MMsINC Database Search


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MMsINC code: MMs02610588

Type: Neutral
Formula: C₂₁H₁₈N₆

SMILES:

n1c(cc(nc1-c1ccccc1)NCc1ncc(cn1)C)-c1cccnc1

InChI:

InChI=1/C21H18N6/c1-15-11-23-20(24-12-15)14-25-19-10-18(17-8-5-9-22-13-17)26-21(27-19)16-6-3-2-4-7-16/h2-13H,14H2,1H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7695 kcal/mol

Physical Properties
Molecular Weight: 354.417 g/mol	logS: -4.88121	SlogP: 4.18252	Reactive groups: 0

Topological Properties
Globularity: 0.0211748	Sterimol/B1: 3.62157	Sterimol/B2: 3.62279	Sterimol/B3: 6.4817
Sterimol/B4: 8.16252	Sterimol/L: 17.489

Surface and Volume Properties
Accessible surface: 651.71	Positive charged surface: 430.381	Negative charged surface: 209.95	Volume: 347.875
Hydrophobic surface: 544.125	Hydrophilic surface: 107.585

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.