MMsINC Database Search


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MMsINC code: MMs02847086

Type: Ionized
Formula: C₁₂H₁₆NO₂-

SMILES:

O=C([O-])Cc1ccc(NCCCC)cc1

InChI:

InChI=1/C12H17NO2/c1-2-3-8-13-11-6-4-10(5-7-11)9-12(14)15/h4-7,13H,2-3,8-9H2,1H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3216 kcal/mol

Physical Properties
Molecular Weight: 206.265 g/mol	logS: -2.51686	SlogP: 1.19097	Reactive groups: 0

Topological Properties
Globularity: 0.0309816	Sterimol/B1: 2.67682	Sterimol/B2: 3.16389	Sterimol/B3: 3.57458
Sterimol/B4: 4.02876	Sterimol/L: 15.6418

Surface and Volume Properties
Accessible surface: 457.01	Positive charged surface: 286.88	Negative charged surface: 170.13	Volume: 216.375
Hydrophobic surface: 332.56	Hydrophilic surface: 124.45

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
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:

MMs02847085
PUBCHEM-ZINC02007454