MMsINC Database Search


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MMsINC code: MMs03212635

Type: Ionized
Formula: C₁₅H₁₉N₂+

SMILES:

[NH2+](CCC(c1ccccc1)c1ncccc1)C

InChI:

InChI=1/C15H18N2/c1-16-12-10-14(13-7-3-2-4-8-13)15-9-5-6-11-17-15/h2-9,11,14,16H,10,12H2,1H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1798 kcal/mol

Physical Properties
Molecular Weight: 227.331 g/mol	logS: -1.90147	SlogP: 1.7968	Reactive groups: 0

Topological Properties
Globularity: 0.149521	Sterimol/B1: 2.46642	Sterimol/B2: 3.5201	Sterimol/B3: 3.68373
Sterimol/B4: 7.98478	Sterimol/L: 13.5728

Surface and Volume Properties
Accessible surface: 491.028	Positive charged surface: 360.23	Negative charged surface: 130.799	Volume: 252.125
Hydrophobic surface: 423.623	Hydrophilic surface: 67.405

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03212634
PUBCHEM-ZINC05140938