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MMsINC code: MMs00277056

Type: Ionized
Formula: C₂₂H₂₉N₃O₂+2

SMILES:

O(C)c1c(cccc1OC)C[NH+]1CC[NH+](CC1)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C22H27N3O2/c1-26-21-9-5-6-17(22(21)27-2)15-24-10-12-25(13-11-24)16-18-14-23-20-8-4-3-7-19(18)20/h3-9,14,23H,10-13,15-16H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.581 kcal/mol

Physical Properties
Molecular Weight: 367.493 g/mol	logS: -3.41284	SlogP: 1.2015	Reactive groups: 0

Topological Properties
Globularity: 0.130691	Sterimol/B1: 2.53848	Sterimol/B2: 4.00425	Sterimol/B3: 5.61308
Sterimol/B4: 6.91063	Sterimol/L: 18.0295

Surface and Volume Properties
Accessible surface: 661.294	Positive charged surface: 509.734	Negative charged surface: 147.57	Volume: 381.375
Hydrophobic surface: 580.906	Hydrophilic surface: 80.388

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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:

MMs00277055
ASINEX-ZINC02734940