MMsINC Database Search


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MMsINC code: MMs01059969

Type: Ionized
Formula: C₁₉H₂₈N₃O+

SMILES:

O=C(NCC[NH+]1CCCC1)c1cc2c(n(CC)c(C)c2C)cc1

InChI:

InChI=1/C19H27N3O/c1-4-22-15(3)14(2)17-13-16(7-8-18(17)22)19(23)20-9-12-21-10-5-6-11-21/h7-8,13H,4-6,9-12H2,1-3H3,(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.109 kcal/mol

Physical Properties
Molecular Weight: 314.453 g/mol	logS: -2.94187	SlogP: 1.95294	Reactive groups: 0

Topological Properties
Globularity: 0.0362836	Sterimol/B1: 2.20278	Sterimol/B2: 2.34352	Sterimol/B3: 4.84459
Sterimol/B4: 7.36094	Sterimol/L: 18.0669

Surface and Volume Properties
Accessible surface: 617.399	Positive charged surface: 458.474	Negative charged surface: 153.883	Volume: 340.75
Hydrophobic surface: 521.283	Hydrophilic surface: 96.116

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs01059968
CHEMDIV-ZINC06912755