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MMsINC code: MMs01052568

Type: Ionized
Formula: C₂₄H₃₂N₃O+

SMILES:

O=C(Nc1ccc(cc1)CC)N1CCC(CC1)C[NH+]1CCc2c(C1)cccc2

InChI:

InChI=1/C24H31N3O/c1-2-19-7-9-23(10-8-19)25-24(28)27-15-11-20(12-16-27)17-26-14-13-21-5-3-4-6-22(21)18-26/h3-10,20H,2,11-18H2,1H3,(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8722 kcal/mol

Physical Properties
Molecular Weight: 378.54 g/mol	logS: -4.76532	SlogP: 3.40044	Reactive groups: 0

Topological Properties
Globularity: 0.0638668	Sterimol/B1: 2.31756	Sterimol/B2: 3.38691	Sterimol/B3: 5.24257
Sterimol/B4: 7.6193	Sterimol/L: 21.1671

Surface and Volume Properties
Accessible surface: 709.436	Positive charged surface: 506.611	Negative charged surface: 202.825	Volume: 403.25
Hydrophobic surface: 638.939	Hydrophilic surface: 70.497

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:

MMs01052567
CHEMDIV-ZINC06877305