MMsINC Database Search


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MMsINC code: MMs00084298

Type: Ionized
Formula: C₁₅H₂₂NO+

SMILES:

OC(C([NH3+])Cc1ccccc1)(CC=C)CC=C

InChI:

InChI=1/C15H21NO/c1-3-10-15(17,11-4-2)14(16)12-13-8-6-5-7-9-13/h3-9,14,17H,1-2,10-12,16H2/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0042 kcal/mol

Physical Properties
Molecular Weight: 232.347 g/mol	logS: -2.26754	SlogP: 1.72287	Reactive groups: 0

Topological Properties
Globularity: 0.114926	Sterimol/B1: 2.48053	Sterimol/B2: 3.16751	Sterimol/B3: 3.71674
Sterimol/B4: 6.30734	Sterimol/L: 14.9639

Surface and Volume Properties
Accessible surface: 484.922	Positive charged surface: 308.509	Negative charged surface: 176.413	Volume: 264.125
Hydrophobic surface: 340.77	Hydrophilic surface: 144.152

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00084297
ASINEX-ZINC00173962