NCID-ZINC05062993

MMsINC code: MMs02434769

• Type: Neutral
• Formula: C₂₀H₂₇N₃O
• SMILES: O=C(NCCCC)C1CC2C(N(C1)C)Cc1c3c2cccc3[nH]c1
• InChI: InChI=1/C20H27N3O/c1-3-4-8-21-20(24)14-9-16-15-6-5-7-17-19(15)13(11-22-17)10-18(16)23(2)12-14/h5-7,11,14,16,18,22H,3-4,8-10,12H2,1-2H3,(H,21,24)/t14-,16-,18-/m0/s1

Potential Energy
Epot(MMFF94)=64.6545 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 325.456 g/mol
• logS: -2.98999
• SlogP: 3.04417
• Reactive groups: 0

Topological Properties

• Globularity: 0.0246472
• Sterimol/B1: 2.88388
• Sterimol/B2: 3.3281
• Sterimol/B3: 5.15471
• Sterimol/B4: 5.74526
• Sterimol/L: 18.9511

Surface and Volume Properties

• Accessible surface: 597.05
• Positive charged surface: 442.897
• Negative charged surface: 149.821
• Volume: 334.875
• Hydrophobic surface: 481.538
• Hydrophilic surface: 115.512

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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