MMsINC Database Search


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MMsINC code: MMs03177581

Type: Ionized
Formula: C₁₈H₃₀NO₂+

SMILES:

O(CC(O)C[NH+](C)C1CCCCC1)c1cc(C)c(cc1)C

InChI:

InChI=1/C18H29NO2/c1-14-9-10-18(11-15(14)2)21-13-17(20)12-19(3)16-7-5-4-6-8-16/h9-11,16-17,20H,4-8,12-13H2,1-3H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4748 kcal/mol

Physical Properties
Molecular Weight: 292.443 g/mol	logS: -3.5252	SlogP: 1.89054	Reactive groups: 0

Topological Properties
Globularity: 0.0521295	Sterimol/B1: 3.22446	Sterimol/B2: 3.26627	Sterimol/B3: 3.99425
Sterimol/B4: 5.94282	Sterimol/L: 18.1438

Surface and Volume Properties
Accessible surface: 595.383	Positive charged surface: 458.271	Negative charged surface: 137.112	Volume: 326
Hydrophobic surface: 540.648	Hydrophilic surface: 54.735

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

MMs03177580
PUBCHEM-ZINC04834244