MMsINC Database Search


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MMsINC code: MMs02609060

Type: Neutral
Formula: C₁₅H₁₇N₃

SMILES:

n1cc(cnc1N1CCCCC1)-c1ccccc1

InChI:

InChI=1/C15H17N3/c1-3-7-13(8-4-1)14-11-16-15(17-12-14)18-9-5-2-6-10-18/h1,3-4,7-8,11-12H,2,5-6,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1571 kcal/mol

Physical Properties
Molecular Weight: 239.322 g/mol	logS: -3.99742	SlogP: 3.1339	Reactive groups: 0

Topological Properties
Globularity: 0.0236392	Sterimol/B1: 2.81434	Sterimol/B2: 3.24049	Sterimol/B3: 3.58477
Sterimol/B4: 3.73091	Sterimol/L: 16.136

Surface and Volume Properties
Accessible surface: 475.958	Positive charged surface: 336.547	Negative charged surface: 128.34	Volume: 247
Hydrophobic surface: 444.108	Hydrophilic surface: 31.85

Pharmacophoric Properties
Hydrogen bond donors: 0	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.