NCID-ZINC04621822

MMsINC code: MMs02392161

• Type: Neutral
• Formula: C₂₂H₂₇N₇O₆
• SMILES: O=C1NC(=NC=2NCC(N(C1=2)CC=C)CNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C22H27N7O6/c1-2-9-29-14(11-25-18-17(29)20(33)28-22(23)27-18)10-24-13-5-3-12(4-6-13)19(32)26-15(21(34)35)7-8-16(30)31/h2-6,14-15,24H,1,7-11H2,(H,26,32)(H,30,31)(H,34,35)(H4,23,25,27,28,33)/t14-,15+/m1/s1

Potential Energy
Epot(MMFF94)=99.3362 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 485.501 g/mol
• logS: -3.15632
• SlogP: -0.7803
• Reactive groups: 0

Topological Properties

• Globularity: 0.107821
• Sterimol/B1: 2.21857
• Sterimol/B2: 3.51323
• Sterimol/B3: 6.11263
• Sterimol/B4: 9.63294
• Sterimol/L: 19.0191

Surface and Volume Properties

• Accessible surface: 777.535
• Positive charged surface: 503.03
• Negative charged surface: 274.505
• Volume: 433.5
• Hydrophobic surface: 313.508
• Hydrophilic surface: 464.027

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0