MMsINC Database Search


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MMsINC code: MMs03305362

Type: Ionized
Formula: C₁₉H₂₂N₃O+

SMILES:

O=C(NCC[NH+](C)C)c1c2nc3c(cc(cc3)C)cc2ccc1

InChI:

InChI=1/C19H21N3O/c1-13-7-8-17-15(11-13)12-14-5-4-6-16(18(14)21-17)19(23)20-9-10-22(2)3/h4-8,11-12H,9-10H2,1-3H3,(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7744 kcal/mol

Physical Properties
Molecular Weight: 308.405 g/mol	logS: -4.31365	SlogP: 1.57072	Reactive groups: 0

Topological Properties
Globularity: 0.0395568	Sterimol/B1: 2.39927	Sterimol/B2: 3.44369	Sterimol/B3: 3.55635
Sterimol/B4: 9.79103	Sterimol/L: 16.3206

Surface and Volume Properties
Accessible surface: 582.259	Positive charged surface: 407.386	Negative charged surface: 164.031	Volume: 319
Hydrophobic surface: 475.133	Hydrophilic surface: 107.126

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

MMs03305361
PUBCHEM-ZINC05553663