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MMsINC code: MMs01169434

Type: Neutral
Formula: C₂₀H₃₃N₃O₄

SMILES:

O(C)c1cc(ccc1OC)CCN(C(=O)C(NC(=O)CCCCCN)C)C

InChI:

InChI=1/C20H33N3O4/c1-15(22-19(24)8-6-5-7-12-21)20(25)23(2)13-11-16-9-10-17(26-3)18(14-16)27-4/h9-10,14-15H,5-8,11-13,21H2,1-4H3,(H,22,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7543 kcal/mol

Physical Properties
Molecular Weight: 379.501 g/mol	logS: -2.26562	SlogP: 1.72847	Reactive groups: 0

Topological Properties
Globularity: 0.0255922	Sterimol/B1: 2.36604	Sterimol/B2: 2.52352	Sterimol/B3: 5.01163
Sterimol/B4: 8.38374	Sterimol/L: 23.1731

Surface and Volume Properties
Accessible surface: 741.445	Positive charged surface: 596.731	Negative charged surface: 144.713	Volume: 391
Hydrophobic surface: 573.135	Hydrophilic surface: 168.31

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01169435
COMGENEX-ZINC04923604