PUBCHEM-ZINC03871334

MMsINC code: MMs03080393

• Type: Neutral
• Formula: C₂₁H₂₇N₅O₂
• SMILES: O=C(NCCNc1ccncc1)C1N(CCC1)C(=O)C(N)Cc1ccccc1
• InChI: InChI=1/C21H27N5O2/c22-18(15-16-5-2-1-3-6-16)21(28)26-14-4-7-19(26)20(27)25-13-12-24-17-8-10-23-11-9-17/h1-3,5-6,8-11,18-19H,4,7,12-15,22H2,(H,23,24)(H,25,27)/t18-,19+/m1/s1

Potential Energy
Epot(MMFF94)=114.607 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 381.48 g/mol
• logS: -2.23546
• SlogP: 1.17067
• Reactive groups: 0

Topological Properties

• Globularity: 0.0257982
• Sterimol/B1: 2.58448
• Sterimol/B2: 3.53172
• Sterimol/B3: 4.03794
• Sterimol/B4: 6.04508
• Sterimol/L: 22.3772

Surface and Volume Properties

• Accessible surface: 695.162
• Positive charged surface: 491.999
• Negative charged surface: 203.162
• Volume: 379.125
• Hydrophobic surface: 563.565
• Hydrophilic surface: 131.597

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1