MMsINC Database Search


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MMsINC code: MMs03909685

Type: Ionized
Formula: C₁₃H₂₀N+

SMILES:

[NH2+](Cc1ccc(cc1)C(C)C)CC=C

InChI:

InChI=1/C13H19N/c1-4-9-14-10-12-5-7-13(8-6-12)11(2)3/h4-8,11,14H,1,9-10H2,2-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.355 kcal/mol

Physical Properties
Molecular Weight: 190.31 g/mol	logS: -3.10158	SlogP: 2.3258	Reactive groups: 0

Topological Properties
Globularity: 0.0824127	Sterimol/B1: 2.84036	Sterimol/B2: 3.37114	Sterimol/B3: 3.99822
Sterimol/B4: 4.03338	Sterimol/L: 14.9773

Surface and Volume Properties
Accessible surface: 473.869	Positive charged surface: 332.028	Negative charged surface: 141.84	Volume: 230
Hydrophobic surface: 353.897	Hydrophilic surface: 119.972

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:

MMs03909684
PUBCHEM-ZINC07009335