MMsINC Database Search


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MMsINC code: MMs03214141

Type: Ionized
Formula: C₁₄H₂₀N+

SMILES:

[NH+]1(CCC(CC1)c1ccccc1)CC=C

InChI:

InChI=1/C14H19N/c1-2-10-15-11-8-14(9-12-15)13-6-4-3-5-7-13/h2-7,14H,1,8-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.9424 kcal/mol

Physical Properties
Molecular Weight: 202.321 g/mol	logS: -2.21658	SlogP: 1.6349	Reactive groups: 0

Topological Properties
Globularity: 0.10238	Sterimol/B1: 2.8233	Sterimol/B2: 3.60178	Sterimol/B3: 3.70457
Sterimol/B4: 4.87345	Sterimol/L: 14.6831

Surface and Volume Properties
Accessible surface: 457.844	Positive charged surface: 323.111	Negative charged surface: 134.732	Volume: 234.5
Hydrophobic surface: 387.748	Hydrophilic surface: 70.096

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

search links for this molecule:

Parent related molecule:

MMs03214140
PUBCHEM-ZINC05157756