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MMsINC code: MMs00941423

Type: Ionized
Formula: C₂₄H₂₈N₃O₂+

SMILES:

O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)N1CC[NH+](CC1)CC

InChI:

InChI=1/C24H27N3O2/c1-3-26-13-15-27(16-14-26)24(28)21-17-23(25-22-8-6-5-7-20(21)22)18-9-11-19(12-10-18)29-4-2/h5-12,17H,3-4,13-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.045 kcal/mol

Physical Properties
Molecular Weight: 390.507 g/mol	logS: -5.13588	SlogP: 2.6611	Reactive groups: 0

Topological Properties
Globularity: 0.066278	Sterimol/B1: 2.27299	Sterimol/B2: 2.49126	Sterimol/B3: 6.78074
Sterimol/B4: 9.80245	Sterimol/L: 19.3945

Surface and Volume Properties
Accessible surface: 707.165	Positive charged surface: 488.112	Negative charged surface: 211.322	Volume: 400.875
Hydrophobic surface: 584.69	Hydrophilic surface: 122.475

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00941422
CHEMDIV-ZINC04675454