MMsINC Database Search


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MMsINC code: MMs02859589

Type: Ionized
Formula: C₁₇H₂₅N₂+

SMILES:

[NH+](CCC1CCCc2c1n(c1c2cccc1)C)(C)C

InChI:

InChI=1/C17H24N2/c1-18(2)12-11-13-7-6-9-15-14-8-4-5-10-16(14)19(3)17(13)15/h4-5,8,10,13H,6-7,9,11-12H2,1-3H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.287 kcal/mol

Physical Properties
Molecular Weight: 257.401 g/mol	logS: -2.60743	SlogP: 2.49197	Reactive groups: 0

Topological Properties
Globularity: 0.0708275	Sterimol/B1: 2.13292	Sterimol/B2: 2.46454	Sterimol/B3: 4.13582
Sterimol/B4: 7.72705	Sterimol/L: 15.2587

Surface and Volume Properties
Accessible surface: 519.075	Positive charged surface: 422.827	Negative charged surface: 91.1187	Volume: 290.75
Hydrophobic surface: 461.329	Hydrophilic surface: 57.746

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

search links for this molecule:

Parent related molecule:

MMs02859588
PUBCHEM-ZINC02032831