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ENAMINE-ZINC06609832

MMsINC code: MMs01686162

Type: Ionized
Formula: C₂₄H₃₂N₃O₃+

SMILES:

O1CCCC1C[NH+]1CCN(CC1)CC(=O)Nc1ccc(Oc2ccc(cc2)C)cc1

InChI:

InChI=1/C24H31N3O3/c1-19-4-8-21(9-5-19)30-22-10-6-20(7-11-22)25-24(28)18-27-14-12-26(13-15-27)17-23-3-2-16-29-23/h4-11,23H,2-3,12-18H2,1H3,(H,25,28)/p+1/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.259 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 410.538 g/mol	logS: -4.45885	SlogP: 2.10532	Reactive groups: 0

Topological Properties
Globularity: 0.0316003	Sterimol/B1: 2.31723	Sterimol/B2: 3.71209	Sterimol/B3: 4.08037
Sterimol/B4: 8.20258	Sterimol/L: 22.7495

Surface and Volume Properties
Accessible surface: 759.838	Positive charged surface: 566.113	Negative charged surface: 193.725	Volume: 419.125
Hydrophobic surface: 697.281	Hydrophilic surface: 62.557

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

MMs01686160
ENAMINE-ZINC06609832