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MMsINC code: MMs01200007

Type: Ionized
Formula: C₂₃H₃₅N₄O₂+

SMILES:

O(C)c1ccc(-n2nc(CC(C)C)c(C(=O)N3CC[NH+](CC3)CC)c2CC)cc1

InChI:

InChI=1/C23H34N4O2/c1-6-21-22(23(28)26-14-12-25(7-2)13-15-26)20(16-17(3)4)24-27(21)18-8-10-19(29-5)11-9-18/h8-11,17H,6-7,12-16H2,1-5H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4664 kcal/mol

Physical Properties
Molecular Weight: 399.559 g/mol	logS: -4.03962	SlogP: 2.00234	Reactive groups: 0

Topological Properties
Globularity: 0.127718	Sterimol/B1: 2.35673	Sterimol/B2: 2.72886	Sterimol/B3: 6.47073
Sterimol/B4: 9.3733	Sterimol/L: 18.8174

Surface and Volume Properties
Accessible surface: 704.554	Positive charged surface: 532.319	Negative charged surface: 172.235	Volume: 424.75
Hydrophobic surface: 567.88	Hydrophilic surface: 136.674

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

search links for this molecule:

Parent related molecule:

MMs01200006
COMGENEX-ZINC06754257