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CHEMDIV-ZINC02960451

MMsINC code: MMs00898660

Type: Ionized
Formula: C₂₃H₂₈N₅O+

SMILES:

O=C(NC1CC1)C1CC[NH+](CC1)Cc1cnn(c1-n1cccc1)-c1ccccc1

InChI:

InChI=1/C23H27N5O/c29-22(25-20-8-9-20)18-10-14-26(15-11-18)17-19-16-24-28(21-6-2-1-3-7-21)23(19)27-12-4-5-13-27/h1-7,12-13,16,18,20H,8-11,14-15,17H2,(H,25,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9537 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 390.511 g/mol	logS: -2.89201	SlogP: 2.0029	Reactive groups: 0

Topological Properties
Globularity: 0.140763	Sterimol/B1: 2.82397	Sterimol/B2: 4.87583	Sterimol/B3: 5.57803
Sterimol/B4: 6.84726	Sterimol/L: 19.0219

Surface and Volume Properties
Accessible surface: 685.748	Positive charged surface: 459.082	Negative charged surface: 226.666	Volume: 401.125
Hydrophobic surface: 553.773	Hydrophilic surface: 131.975

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:

MMs00898659
CHEMDIV-ZINC02960451