MMsINC Database Search


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MMsINC code: MMs02253251

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

O=C(C(N)Cc1ccccc1)CCC

InChI:

InChI=1/C12H17NO/c1-2-6-12(14)11(13)9-10-7-4-3-5-8-10/h3-5,7-8,11H,2,6,9,13H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5862 kcal/mol

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -2.16697	SlogP: 1.92557	Reactive groups: 1

Topological Properties
Globularity: 0.0521344	Sterimol/B1: 2.91346	Sterimol/B2: 3.17298	Sterimol/B3: 3.23556
Sterimol/B4: 4.95279	Sterimol/L: 14.5567

Surface and Volume Properties
Accessible surface: 432.582	Positive charged surface: 282.51	Negative charged surface: 150.073	Volume: 210.875
Hydrophobic surface: 338.031	Hydrophilic surface: 94.551

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

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Ions/Tautomers related molecules

MMs02253252
NCID-ZINC01600050