MMsINC Database Search


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MMsINC code: MMs02844277

Type: Neutral
Formula: C₁₄H₃₁NO

SMILES:

OCCNC(CCCCCC)CCCCC

InChI:

InChI=1/C14H31NO/c1-3-5-7-9-11-14(15-12-13-16)10-8-6-4-2/h14-16H,3-13H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.7845 kcal/mol

Physical Properties
Molecular Weight: 229.408 g/mol	logS: -3.81944	SlogP: 3.4876	Reactive groups: 0

Topological Properties
Globularity: 0.0440962	Sterimol/B1: 2.63168	Sterimol/B2: 3.20732	Sterimol/B3: 3.21326
Sterimol/B4: 6.37061	Sterimol/L: 18.4595

Surface and Volume Properties
Accessible surface: 559.208	Positive charged surface: 462.885	Negative charged surface: 96.3228	Volume: 276.25
Hydrophobic surface: 452.195	Hydrophilic surface: 107.013

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02844278
PUBCHEM-ZINC02002494