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ENAMINE-ZINC06582612

MMsINC code: MMs01677211

Type: Ionized
Formula: C₂₃H₂₉ClN₃O+

SMILES:

Clc1ccc(cc1)C(NC(=O)CN1CC[NH+](CC1)C\C=C\c1ccccc1)C

InChI:

InChI=1/C23H28ClN3O/c1-19(21-9-11-22(24)12-10-21)25-23(28)18-27-16-14-26(15-17-27)13-5-8-20-6-3-2-4-7-20/h2-12,19H,13-18H2,1H3,(H,25,28)/p+1/b8-5+/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9105 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 398.958 g/mol	logS: -4.78646	SlogP: 2.5266	Reactive groups: 0

Topological Properties
Globularity: 0.0368308	Sterimol/B1: 2.3973	Sterimol/B2: 3.01102	Sterimol/B3: 5.27929
Sterimol/B4: 7.04757	Sterimol/L: 23.7122

Surface and Volume Properties
Accessible surface: 738.091	Positive charged surface: 467.685	Negative charged surface: 270.406	Volume: 409.375
Hydrophobic surface: 648.573	Hydrophilic surface: 89.518

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01677210
ENAMINE-ZINC06582612