NCID-ZINC04429926

MMsINC code: MMs02387872

• Type: Neutral
• Formula: C₂₉H₄₆N₄O
• SMILES: OC1CCC2C(CC3N(C2)CCc2c3[nH]c3c2cccc3)C1CNC(CCCN(CC)CC)C
• InChI: InChI=1/C29H46N4O/c1-4-32(5-2)15-8-9-20(3)30-18-25-24-17-27-29-23(22-10-6-7-11-26(22)31-29)14-16-33(27)19-21(24)12-13-28(25)34/h6-7,10-11,20-21,24-25,27-28,30-31,34H,4-5,8-9,12-19H2,1-3H3/t20-,21+,24+,25+,27-,28-/m1/s1

Potential Energy
Epot(MMFF94)=99.5606 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 466.714 g/mol
• logS: -3.86246
• SlogP: 4.66967
• Reactive groups: 0

Topological Properties

• Globularity: 0.0825519
• Sterimol/B1: 2.29766
• Sterimol/B2: 6.85309
• Sterimol/B3: 6.93245
• Sterimol/B4: 8.10559
• Sterimol/L: 18.1426

Surface and Volume Properties

• Accessible surface: 827.722
• Positive charged surface: 637.295
• Negative charged surface: 185.019
• Volume: 499.25
• Hydrophobic surface: 699.95
• Hydrophilic surface: 127.772

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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