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CHEMDIV-ZINC04712499

MMsINC code: MMs00943517

Type: Ionized
Formula: C₂₄H₃₁ClN₃O₂+

SMILES:

Clc1ccccc1CN1C(CCC1=O)C(=O)NCC[NH+](Cc1ccccc1)C(C)C

InChI:

InChI=1/C24H30ClN3O2/c1-18(2)27(16-19-8-4-3-5-9-19)15-14-26-24(30)22-12-13-23(29)28(22)17-20-10-6-7-11-21(20)25/h3-11,18,22H,12-17H2,1-2H3,(H,26,30)/p+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9845 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 428.984 g/mol	logS: -4.86023	SlogP: 2.9735	Reactive groups: 0

Topological Properties
Globularity: 0.0844393	Sterimol/B1: 2.16283	Sterimol/B2: 3.64564	Sterimol/B3: 6.01562
Sterimol/B4: 8.23654	Sterimol/L: 18.1524

Surface and Volume Properties
Accessible surface: 720.878	Positive charged surface: 443.396	Negative charged surface: 277.482	Volume: 433.5
Hydrophobic surface: 607.948	Hydrophilic surface: 112.93

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:

MMs00943516
CHEMDIV-ZINC04712499