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ENAMINE-ZINC06084297

MMsINC code: MMs01654042

Type: Ionized
Formula: C₂₃H₃₁N₄O₃+

SMILES:

O(CCNC(=O)NC(=O)CN1CC[NH+](CC1)C(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C23H30N4O3/c1-30-17-12-24-23(29)25-21(28)18-26-13-15-27(16-14-26)22(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,22H,12-18H2,1H3,(H2,24,25,28,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1877 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 411.526 g/mol	logS: -3.59031	SlogP: 0.5442	Reactive groups: 0

Topological Properties
Globularity: 0.0694641	Sterimol/B1: 2.9442	Sterimol/B2: 4.70689	Sterimol/B3: 5.79414
Sterimol/B4: 7.29148	Sterimol/L: 19.3599

Surface and Volume Properties
Accessible surface: 760.798	Positive charged surface: 554.084	Negative charged surface: 206.714	Volume: 421
Hydrophobic surface: 639.459	Hydrophilic surface: 121.339

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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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Parent related molecule:

MMs01654040
ENAMINE-ZINC06084297