MMsINC Database Search


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MMsINC code: MMs00851596

Type: Neutral
Formula: C₁₉H₂₃N₅

SMILES:

n1cnc2n(ncc2c1NC1CCCCCC1)-c1cc(ccc1)C

InChI:

InChI=1/C19H23N5/c1-14-7-6-10-16(11-14)24-19-17(12-22-24)18(20-13-21-19)23-15-8-4-2-3-5-9-15/h6-7,10-13,15H,2-5,8-9H2,1H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3681 kcal/mol

Physical Properties
Molecular Weight: 321.428 g/mol	logS: -5.62083	SlogP: 4.25862	Reactive groups: 0

Topological Properties
Globularity: 0.0299961	Sterimol/B1: 2.7899	Sterimol/B2: 2.90773	Sterimol/B3: 3.78173
Sterimol/B4: 5.72696	Sterimol/L: 18.6382

Surface and Volume Properties
Accessible surface: 590.097	Positive charged surface: 418.997	Negative charged surface: 165.564	Volume: 324.625
Hydrophobic surface: 521.412	Hydrophilic surface: 68.685

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.