MMsINC Database Search


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MMsINC code: MMs01053001

Type: Neutral
Formula: C₂₀H₂₄ClN₃O₃

SMILES:

Clc1cc(NC(=O)N(Cc2occc2)C2CCN(CC2)C(=O)C)ccc1C

InChI:

InChI=1/C20H24ClN3O3/c1-14-5-6-16(12-19(14)21)22-20(26)24(13-18-4-3-11-27-18)17-7-9-23(10-8-17)15(2)25/h3-6,11-12,17H,7-10,13H2,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3608 kcal/mol

Physical Properties
Molecular Weight: 389.883 g/mol	logS: -4.36275	SlogP: 4.55282	Reactive groups: 0

Topological Properties
Globularity: 0.152653	Sterimol/B1: 3.10126	Sterimol/B2: 3.15371	Sterimol/B3: 5.02801
Sterimol/B4: 9.01078	Sterimol/L: 15.4555

Surface and Volume Properties
Accessible surface: 643.248	Positive charged surface: 371.998	Negative charged surface: 271.25	Volume: 366.625
Hydrophobic surface: 575.189	Hydrophilic surface: 68.059

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.