MMsINC Database Search


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MMsINC code: MMs01932492

Type: Ionized
Formula: C₁₇H₂₅N₂O+

SMILES:

OC(C[NH+]1CCC(CC1)C)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C17H24N2O/c1-12-7-9-19(10-8-12)11-16(20)17-13(2)18-15-6-4-3-5-14(15)17/h3-6,12,16,18,20H,7-11H2,1-2H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1147 kcal/mol

Physical Properties
Molecular Weight: 273.4 g/mol	logS: -2.90206	SlogP: 1.92002	Reactive groups: 0

Topological Properties
Globularity: 0.0576729	Sterimol/B1: 2.01521	Sterimol/B2: 3.50266	Sterimol/B3: 3.68986
Sterimol/B4: 8.57679	Sterimol/L: 15.7205

Surface and Volume Properties
Accessible surface: 534.349	Positive charged surface: 391.217	Negative charged surface: 140.192	Volume: 293.75
Hydrophobic surface: 439.242	Hydrophilic surface: 95.107

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs01932491
IBS-ZINC05219083