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MMsINC code: MMs00937166

Type: Ionized
Formula: C₂₃H₂₈N₇O+

SMILES:

O=C(N1CC[NH+](CC1)C)c1c2c(cccc2)c(nc1)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C23H27N7O/c1-27-9-11-29(12-10-27)22(31)20-17-26-21(19-6-3-2-5-18(19)20)28-13-15-30(16-14-28)23-24-7-4-8-25-23/h2-8,17H,9-16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.566 kcal/mol

Physical Properties
Molecular Weight: 418.525 g/mol	logS: -3.68096	SlogP: 0.3219	Reactive groups: 0

Topological Properties
Globularity: 0.0890859	Sterimol/B1: 2.29454	Sterimol/B2: 2.65398	Sterimol/B3: 6.49194
Sterimol/B4: 6.95366	Sterimol/L: 20.4324

Surface and Volume Properties
Accessible surface: 700.247	Positive charged surface: 573.179	Negative charged surface: 120.764	Volume: 412.375
Hydrophobic surface: 568.972	Hydrophilic surface: 131.275

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs00937165
CHEMDIV-ZINC04563088