MMsINC Database Search


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MMsINC code: MMs00742142

Type: Neutral
Formula: C₁₃H₂₁NO

SMILES:

O(CCNCCCC)c1ccccc1C

InChI:

InChI=1/C13H21NO/c1-3-4-9-14-10-11-15-13-8-6-5-7-12(13)2/h5-8,14H,3-4,9-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6889 kcal/mol

Physical Properties
Molecular Weight: 207.317 g/mol	logS: -2.40687	SlogP: 2.76352	Reactive groups: 0

Topological Properties
Globularity: 0.0532743	Sterimol/B1: 2.51047	Sterimol/B2: 3.60402	Sterimol/B3: 4.18576
Sterimol/B4: 5.22698	Sterimol/L: 16.2382

Surface and Volume Properties
Accessible surface: 494.729	Positive charged surface: 368.532	Negative charged surface: 126.197	Volume: 237.5
Hydrophobic surface: 455.89	Hydrophilic surface: 38.839

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00742143
CHEMBRIDGE-ZINC02931944