MMsINC Database Search


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MMsINC code: MMs00271009

Type: Ionized
Formula: C₁₄H₁₈NO+

SMILES:

OC(C[NH2+]Cc1c2c(ccc1)cccc2)C

InChI:

InChI=1/C14H17NO/c1-11(16)9-15-10-13-7-4-6-12-5-2-3-8-14(12)13/h2-8,11,15-16H,9-10H2,1H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4044 kcal/mol

Physical Properties
Molecular Weight: 216.304 g/mol	logS: -3.10354	SlogP: 1.5504	Reactive groups: 0

Topological Properties
Globularity: 0.0692948	Sterimol/B1: 2.90876	Sterimol/B2: 3.52061	Sterimol/B3: 4.44293
Sterimol/B4: 5.38315	Sterimol/L: 13.3859

Surface and Volume Properties
Accessible surface: 464.609	Positive charged surface: 305.102	Negative charged surface: 148.542	Volume: 234.5
Hydrophobic surface: 383.57	Hydrophilic surface: 81.039

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:

MMs00271008
ASINEX-ZINC02417299