ENAMINE-ZINC06587034

MMsINC code: MMs01678820

• Type: Neutral
• Formula: C₂₂H₂₄N₄O₂
• SMILES: O=C1NC(=Nc2c1cccc2)CN(CC(=O)NC1CCCc2c1cccc2)C
• InChI: InChI=1/C22H24N4O2/c1-26(13-20-23-19-11-5-4-10-17(19)22(28)25-20)14-21(27)24-18-12-6-8-15-7-2-3-9-16(15)18/h2-5,7,9-11,18H,6,8,12-14H2,1H3,(H,24,27)(H,23,25,28)/t18-/m1/s1

Potential Energy
Epot(MMFF94)=111.495 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.46 g/mol
• logS: -4.93067
• SlogP: 2.68107
• Reactive groups: 0

Topological Properties

• Globularity: 0.0722732
• Sterimol/B1: 2.77937
• Sterimol/B2: 4.50795
• Sterimol/B3: 4.59965
• Sterimol/B4: 5.18091
• Sterimol/L: 18.2067

Surface and Volume Properties

• Accessible surface: 639.517
• Positive charged surface: 428.382
• Negative charged surface: 211.136
• Volume: 366
• Hydrophobic surface: 521.736
• Hydrophilic surface: 117.781

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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