MMsINC Database Search


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MMsINC code: MMs00078504

Type: Neutral
Formula: C₁₅H₁₉N₃

SMILES:

n1cnc2c(cc(cc2)C)c1NC1CCCCC1

InChI:

InChI=1/C15H19N3/c1-11-7-8-14-13(9-11)15(17-10-16-14)18-12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3107 kcal/mol

Physical Properties
Molecular Weight: 241.338 g/mol	logS: -4.1872	SlogP: 3.68282	Reactive groups: 0

Topological Properties
Globularity: 0.0603552	Sterimol/B1: 2.10653	Sterimol/B2: 3.12884	Sterimol/B3: 3.60876
Sterimol/B4: 7.85725	Sterimol/L: 14.3462

Surface and Volume Properties
Accessible surface: 480.874	Positive charged surface: 346.836	Negative charged surface: 128.727	Volume: 252.125
Hydrophobic surface: 411.878	Hydrophilic surface: 68.996

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.