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ENAMINE-ZINC03534389

MMsINC code: MMs01495484

Type: Neutral
Formula: C₂₄H₃₂N₃O₃+

SMILES:

O(C)c1ccc(cc1)C([NH+](C)C)CNC(=O)C1CC(=O)N(C1)Cc1ccc(cc1)C

InChI:

InChI=1/C24H31N3O3/c1-17-5-7-18(8-6-17)15-27-16-20(13-23(27)28)24(29)25-14-22(26(2)3)19-9-11-21(30-4)12-10-19/h5-12,20,22H,13-16H2,1-4H3,(H,25,29)/p+1/t20-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3973 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 410.538 g/mol	logS: -3.55053	SlogP: 1.71602	Reactive groups: 0

Topological Properties
Globularity: 0.0546404	Sterimol/B1: 2.32776	Sterimol/B2: 3.45237	Sterimol/B3: 4.1761
Sterimol/B4: 8.42113	Sterimol/L: 21.7395

Surface and Volume Properties
Accessible surface: 726.664	Positive charged surface: 537.102	Negative charged surface: 189.561	Volume: 427
Hydrophobic surface: 596.4	Hydrophilic surface: 130.264

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

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Ions/Tautomers related molecules

MMs01495485
ENAMINE-ZINC03534389