MMsINC Database Search


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MMsINC code: MMs02288454

Type: Neutral
Formula: C₁₁H₂₅NO

SMILES:

OCC(N(CCCC)CCCC)C

InChI:

InChI=1/C11H25NO/c1-4-6-8-12(9-7-5-2)11(3)10-13/h11,13H,4-10H2,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5671 kcal/mol

Physical Properties
Molecular Weight: 187.327 g/mol	logS: -1.7015	SlogP: 2.2694	Reactive groups: 0

Topological Properties
Globularity: 0.141097	Sterimol/B1: 2.92883	Sterimol/B2: 3.24135	Sterimol/B3: 4.9271
Sterimol/B4: 5.08412	Sterimol/L: 14.5774

Surface and Volume Properties
Accessible surface: 448.803	Positive charged surface: 361.7	Negative charged surface: 87.1025	Volume: 221.75
Hydrophobic surface: 343.576	Hydrophilic surface: 105.227

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02288455
NCID-ZINC01648228