MMsINC Database Search


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MMsINC code: MMs02661439

Type: Neutral
Formula: C₂₁H₁₉N₅

SMILES:

n1c(nc(-n2nc(cc2C)C)cc1Nc1ccccc1)-c1ccccc1

InChI:

InChI=1/C21H19N5/c1-15-13-16(2)26(25-15)20-14-19(22-18-11-7-4-8-12-18)23-21(24-20)17-9-5-3-6-10-17/h3-14H,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3886 kcal/mol

Physical Properties
Molecular Weight: 341.418 g/mol	logS: -5.99693	SlogP: 4.68974	Reactive groups: 0

Topological Properties
Globularity: 0.0317403	Sterimol/B1: 2.5215	Sterimol/B2: 3.09787	Sterimol/B3: 4.21595
Sterimol/B4: 9.59779	Sterimol/L: 16.564

Surface and Volume Properties
Accessible surface: 612.555	Positive charged surface: 350.828	Negative charged surface: 255.906	Volume: 343.75
Hydrophobic surface: 543.992	Hydrophilic surface: 68.563

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.