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CHEMDIV-ZINC04669113

MMsINC code: MMs00940754

Type: Ionized
Formula: C₂₃H₂₈N₅O+

SMILES:

O=C(NCCC[NH+]1CCN(CC1)C)c1cc(nc2c1cccc2)-c1ccncc1

InChI:

InChI=1/C23H27N5O/c1-27-13-15-28(16-14-27)12-4-9-25-23(29)20-17-22(18-7-10-24-11-8-18)26-21-6-3-2-5-19(20)21/h2-3,5-8,10-11,17H,4,9,12-16H2,1H3,(H,25,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6411 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 390.511 g/mol	logS: -3.37859	SlogP: 1.247	Reactive groups: 0

Topological Properties
Globularity: 0.0297832	Sterimol/B1: 3.33229	Sterimol/B2: 3.64153	Sterimol/B3: 5.05754
Sterimol/B4: 8.60656	Sterimol/L: 18.8418

Surface and Volume Properties
Accessible surface: 715.367	Positive charged surface: 546.861	Negative charged surface: 158.687	Volume: 399.5
Hydrophobic surface: 608.828	Hydrophilic surface: 106.539

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00940753
CHEMDIV-ZINC04669113