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ENAMINE-ZINC06941158

MMsINC code: MMs01715055

Type: Ionized
Formula: C₂₃H₃₃N₄O+

SMILES:

O=C(NCCC[NH+](C)C)c1cccnc1N1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C23H32N4O/c1-26(2)15-7-14-25-23(28)21-10-6-13-24-22(21)27-16-11-20(12-17-27)18-19-8-4-3-5-9-19/h3-6,8-10,13,20H,7,11-12,14-18H2,1-2H3,(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8817 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 381.544 g/mol	logS: -3.35834	SlogP: 1.80507	Reactive groups: 0

Topological Properties
Globularity: 0.0866224	Sterimol/B1: 3.4654	Sterimol/B2: 4.46771	Sterimol/B3: 4.67176
Sterimol/B4: 9.4893	Sterimol/L: 17.8971

Surface and Volume Properties
Accessible surface: 706.324	Positive charged surface: 548.134	Negative charged surface: 158.19	Volume: 408.875
Hydrophobic surface: 602.018	Hydrophilic surface: 104.306

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01715054
ENAMINE-ZINC06941158