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MMsINC code: MMs01125930

Type: Ionized
Formula: C₂₃H₃₀N₃O+

SMILES:

O=C1N(C(=Nc2c1cccc2)C([NH2+]CCC(C)C)C)c1ccc(cc1)CC

InChI:

InChI=1/C23H29N3O/c1-5-18-10-12-19(13-11-18)26-22(17(4)24-15-14-16(2)3)25-21-9-7-6-8-20(21)23(26)27/h6-13,16-17,24H,5,14-15H2,1-4H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.348 kcal/mol

Physical Properties
Molecular Weight: 364.513 g/mol	logS: -6.52764	SlogP: 3.93737	Reactive groups: 0

Topological Properties
Globularity: 0.111737	Sterimol/B1: 2.84786	Sterimol/B2: 3.57282	Sterimol/B3: 4.46503
Sterimol/B4: 11.2038	Sterimol/L: 16.0833

Surface and Volume Properties
Accessible surface: 685.899	Positive charged surface: 464.495	Negative charged surface: 221.404	Volume: 390.25
Hydrophobic surface: 560.753	Hydrophilic surface: 125.146

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01125929
COMGENEX-ZINC00736968