MMsINC Database Search


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MMsINC code: MMs00855106

Type: Neutral
Formula: C₁₇H₁₉N₅

SMILES:

n1cnc2n(ncc2c1N1CC(CCC1)C)-c1ccccc1

InChI:

InChI=1/C17H19N5/c1-13-6-5-9-21(11-13)16-15-10-20-22(17(15)19-12-18-16)14-7-3-2-4-8-14/h2-4,7-8,10,12-13H,5-6,9,11H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.136 kcal/mol

Physical Properties
Molecular Weight: 293.374 g/mol	logS: -4.24742	SlogP: 3.0518	Reactive groups: 0

Topological Properties
Globularity: 0.0364559	Sterimol/B1: 2.46005	Sterimol/B2: 3.76635	Sterimol/B3: 3.7976
Sterimol/B4: 5.23827	Sterimol/L: 17.2635

Surface and Volume Properties
Accessible surface: 533.211	Positive charged surface: 380.091	Negative charged surface: 149.68	Volume: 289.75
Hydrophobic surface: 441.15	Hydrophilic surface: 92.061

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.