MMsINC Database Search


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MMsINC code: MMs01458009

Type: Neutral
Formula: C₂₀H₂₈ClN₃O₃

SMILES:

Clc1ccccc1C1(NC(=O)N(CC(=O)N(CC(C)C)CC(C)C)C1=O)C

InChI:

InChI=1/C20H28ClN3O3/c1-13(2)10-23(11-14(3)4)17(25)12-24-18(26)20(5,22-19(24)27)15-8-6-7-9-16(15)21/h6-9,13-14H,10-12H2,1-5H3,(H,22,27)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6591 kcal/mol

Physical Properties
Molecular Weight: 393.915 g/mol	logS: -4.39197	SlogP: 3.5591	Reactive groups: 0

Topological Properties
Globularity: 0.093611	Sterimol/B1: 2.35346	Sterimol/B2: 3.21973	Sterimol/B3: 5.01005
Sterimol/B4: 8.83156	Sterimol/L: 16.3505

Surface and Volume Properties
Accessible surface: 638.348	Positive charged surface: 385.256	Negative charged surface: 253.091	Volume: 380
Hydrophobic surface: 459.775	Hydrophilic surface: 178.573

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.