MMsINC Database Search


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MMsINC code: MMs01603479

Type: Neutral
Formula: C₁₆H₁₉Cl₂N₃O₂

SMILES:

Clc1cc(ccc1Cl)CN(CN1C(=O)C2(NC1=O)CCCC2)C

InChI:

InChI=1/C16H19Cl2N3O2/c1-20(9-11-4-5-12(17)13(18)8-11)10-21-14(22)16(19-15(21)23)6-2-3-7-16/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3147 kcal/mol

Physical Properties
Molecular Weight: 356.253 g/mol	logS: -3.83028	SlogP: 3.5137	Reactive groups: 0

Topological Properties
Globularity: 0.118013	Sterimol/B1: 2.56474	Sterimol/B2: 3.89219	Sterimol/B3: 5.22252
Sterimol/B4: 5.46871	Sterimol/L: 16.4003

Surface and Volume Properties
Accessible surface: 571.922	Positive charged surface: 320.405	Negative charged surface: 251.517	Volume: 313.5
Hydrophobic surface: 474	Hydrophilic surface: 97.922

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.