PUBCHEM-ZINC05759067

MMsINC code: MMs03373118

• Type: Neutral
• Formula: C₁₉H₃₀N₄O₄
• SMILES: Oc1ccc(cc1)CC(N)C(=O)NC(C(=O)NC(=O)CNCCC(C)C)C
• InChI: InChI=1/C19H30N4O4/c1-12(2)8-9-21-11-17(25)23-18(26)13(3)22-19(27)16(20)10-14-4-6-15(24)7-5-14/h4-7,12-13,16,21,24H,8-11,20H2,1-3H3,(H,22,27)(H,23,25,26)/t13-,16-/m0/s1

Potential Energy
Epot(MMFF94)=99.8094 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.473 g/mol
• logS: -3.13534
• SlogP: 0.04517
• Reactive groups: 0

Topological Properties

• Globularity: 0.0225355
• Sterimol/B1: 3.135
• Sterimol/B2: 3.23215
• Sterimol/B3: 3.93781
• Sterimol/B4: 7.17821
• Sterimol/L: 23.2764

Surface and Volume Properties

• Accessible surface: 718.198
• Positive charged surface: 486.083
• Negative charged surface: 232.115
• Volume: 377.875
• Hydrophobic surface: 439.09
• Hydrophilic surface: 279.108

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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