MMsINC Database Search


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MMsINC code: MMs02614282

Type: Neutral
Formula: C₂₁H₂₀N₆O

SMILES:

O=C(NCCCn1ccnc1)c1ccc(nc1)-c1cn(nc1)-c1ccccc1

InChI:

InChI=1/C21H20N6O/c28-21(23-9-4-11-26-12-10-22-16-26)17-7-8-20(24-13-17)18-14-25-27(15-18)19-5-2-1-3-6-19/h1-3,5-8,10,12-16H,4,9,11H2,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8246 kcal/mol

Physical Properties
Molecular Weight: 372.432 g/mol	logS: -3.3163	SlogP: 3.2173	Reactive groups: 0

Topological Properties
Globularity: 0.0115377	Sterimol/B1: 2.8812	Sterimol/B2: 3.53661	Sterimol/B3: 3.68018
Sterimol/B4: 8.25583	Sterimol/L: 21.5865

Surface and Volume Properties
Accessible surface: 681.279	Positive charged surface: 441.643	Negative charged surface: 239.635	Volume: 363.125
Hydrophobic surface: 556.959	Hydrophilic surface: 124.32

Pharmacophoric Properties
Hydrogen bond donors: 1	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.