MMsINC Database Search


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MMsINC code: MMs02294350

Type: Ionized
Formula: C₁₀H₁₄NO+

SMILES:

Oc1cc2c(C[NH+](C2)CC)cc1

InChI:

InChI=1/C10H13NO/c1-2-11-6-8-3-4-10(12)5-9(8)7-11/h3-5,12H,2,6-7H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.3446 kcal/mol

Physical Properties
Molecular Weight: 164.228 g/mol	logS: -1.3196	SlogP: 0.8434	Reactive groups: 0

Topological Properties
Globularity: 0.0455138	Sterimol/B1: 2.57275	Sterimol/B2: 3.07976	Sterimol/B3: 3.67254
Sterimol/B4: 4.24862	Sterimol/L: 12.7286

Surface and Volume Properties
Accessible surface: 379.484	Positive charged surface: 271.85	Negative charged surface: 107.634	Volume: 174.875
Hydrophobic surface: 282.722	Hydrophilic surface: 96.762

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

search links for this molecule:

Parent related molecule:

MMs02294349
NCID-ZINC01655749