MMsINC Database Search


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MMsINC code: MMs02889537

Type: Ionized
Formula: C₁₅H₂₁N₂+

SMILES:

[NH+](Cc1c2c(ncc1)cccc2)(CCCC)C

InChI:

InChI=1/C15H20N2/c1-3-4-11-17(2)12-13-9-10-16-15-8-6-5-7-14(13)15/h5-10H,3-4,11-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1372 kcal/mol

Physical Properties
Molecular Weight: 229.347 g/mol	logS: -2.86468	SlogP: 2.316	Reactive groups: 0

Topological Properties
Globularity: 0.0733576	Sterimol/B1: 2.77736	Sterimol/B2: 3.91332	Sterimol/B3: 4.03726
Sterimol/B4: 5.74919	Sterimol/L: 14.5012

Surface and Volume Properties
Accessible surface: 490.531	Positive charged surface: 365.221	Negative charged surface: 121.796	Volume: 257
Hydrophobic surface: 416.113	Hydrophilic surface: 74.418

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

MMs02889536
PUBCHEM-ZINC02494729