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MMsINC code: MMs01034482

Type: Neutral
Formula: C₂₃H₂₂N₄O

SMILES:

O=C(NCC(C)c1ccccc1)c1cnn(c1-n1cccc1)-c1ccccc1

InChI:

InChI=1/C23H22N4O/c1-18(19-10-4-2-5-11-19)16-24-22(28)21-17-25-27(20-12-6-3-7-13-20)23(21)26-14-8-9-15-26/h2-15,17-18H,16H2,1H3,(H,24,28)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.347 kcal/mol

Physical Properties
Molecular Weight: 370.456 g/mol	logS: -4.18841	SlogP: 4.1965	Reactive groups: 0

Topological Properties
Globularity: 0.039211	Sterimol/B1: 2.25031	Sterimol/B2: 2.65056	Sterimol/B3: 5.11709
Sterimol/B4: 7.55717	Sterimol/L: 19.9003

Surface and Volume Properties
Accessible surface: 654.834	Positive charged surface: 378.671	Negative charged surface: 276.163	Volume: 371.125
Hydrophobic surface: 570.37	Hydrophilic surface: 84.464

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.