MMsINC Database Search


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MMsINC code: MMs02631801

Type: Ionized
Formula: C₁₈H₂₈N₃O+

SMILES:

OC(CN1CC[NH+](CC1)C)Cn1c2c(cccc2)c(C)c1C

InChI:

InChI=1/C18H27N3O/c1-14-15(2)21(18-7-5-4-6-17(14)18)13-16(22)12-20-10-8-19(3)9-11-20/h4-7,16,22H,8-13H2,1-3H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2069 kcal/mol

Physical Properties
Molecular Weight: 302.442 g/mol	logS: -1.76034	SlogP: 0.71574	Reactive groups: 0

Topological Properties
Globularity: 0.0834422	Sterimol/B1: 2.43773	Sterimol/B2: 3.83145	Sterimol/B3: 4.96748
Sterimol/B4: 6.64445	Sterimol/L: 16.439

Surface and Volume Properties
Accessible surface: 575.302	Positive charged surface: 440.367	Negative charged surface: 129.57	Volume: 326.875
Hydrophobic surface: 497.141	Hydrophilic surface: 78.161

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

search links for this molecule:

Parent related molecule:

MMs02631800
PUBCHEM-ZINC00076107