MMsINC Database Search


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MMsINC code: MMs02023751

Type: Ionized
Formula: C₁₈H₃₁N₂O₂+

SMILES:

O(CC(O)CN1CC[NH+](CC1)CC)c1ccc(cc1)CCC

InChI:

InChI=1/C18H30N2O2/c1-3-5-16-6-8-18(9-7-16)22-15-17(21)14-20-12-10-19(4-2)11-13-20/h6-9,17,21H,3-5,10-15H2,1-2H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1588 kcal/mol

Physical Properties
Molecular Weight: 307.458 g/mol	logS: -2.98452	SlogP: 0.59917	Reactive groups: 0

Topological Properties
Globularity: 0.0214912	Sterimol/B1: 3.22186	Sterimol/B2: 3.40245	Sterimol/B3: 3.75017
Sterimol/B4: 4.33356	Sterimol/L: 22.0813

Surface and Volume Properties
Accessible surface: 634.987	Positive charged surface: 494.221	Negative charged surface: 140.766	Volume: 337.875
Hydrophobic surface: 525.679	Hydrophilic surface: 109.308

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs02023750
IFLAB-ZINC04164639