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MMsINC code: MMs01678816

Type: Neutral
Formula: C₂₃H₂₄N₆O₂

SMILES:

O=C(Nc1ccccc1)c1ccccc1NC(=O)CN1CCN(CC1)c1ncccn1

InChI:

InChI=1/C23H24N6O2/c30-21(17-28-13-15-29(16-14-28)23-24-11-6-12-25-23)27-20-10-5-4-9-19(20)22(31)26-18-7-2-1-3-8-18/h1-12H,13-17H2,(H,26,31)(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.962 kcal/mol

Physical Properties
Molecular Weight: 416.485 g/mol	logS: -4.83004	SlogP: 2.4896	Reactive groups: 0

Topological Properties
Globularity: 0.0472805	Sterimol/B1: 2.44704	Sterimol/B2: 4.02026	Sterimol/B3: 4.55138
Sterimol/B4: 9.99584	Sterimol/L: 21.2516

Surface and Volume Properties
Accessible surface: 711.743	Positive charged surface: 510.312	Negative charged surface: 201.431	Volume: 395.75
Hydrophobic surface: 627.613	Hydrophilic surface: 84.13

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs01678817
ENAMINE-ZINC06587028