MMsINC Database Search


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MMsINC code: MMs00777055

Type: Ionized
Formula: C₁₃H₂₀NO+

SMILES:

OCC([NH2+]C\C=C\c1ccccc1)(C)C

InChI:

InChI=1/C13H19NO/c1-13(2,11-15)14-10-6-9-12-7-4-3-5-8-12/h3-9,14-15H,10-11H2,1-2H3/p+1/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2661 kcal/mol

Physical Properties
Molecular Weight: 206.309 g/mol	logS: -2.05869	SlogP: 1.0341	Reactive groups: 0

Topological Properties
Globularity: 0.0662951	Sterimol/B1: 2.40116	Sterimol/B2: 2.45909	Sterimol/B3: 4.31122
Sterimol/B4: 5.35569	Sterimol/L: 15.2371

Surface and Volume Properties
Accessible surface: 476.727	Positive charged surface: 327.048	Negative charged surface: 149.679	Volume: 233.875
Hydrophobic surface: 369.179	Hydrophilic surface: 107.548

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00777054
CHEMBRIDGE-ZINC04688963