MMsINC Database Search


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MMsINC code: MMs03397945

Type: Neutral
Formula: C₁₅H₁₇Cl₂N₃O

SMILES:

Clc1cc(ccc1Cl)C(O)CN1CCc2n(cnc2C1)C

InChI:

InChI=1/C15H17Cl2N3O/c1-19-9-18-13-7-20(5-4-14(13)19)8-15(21)10-2-3-11(16)12(17)6-10/h2-3,6,9,15,21H,4-5,7-8H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6138 kcal/mol

Physical Properties
Molecular Weight: 326.227 g/mol	logS: -3.27821	SlogP: 3.53967	Reactive groups: 0

Topological Properties
Globularity: 0.052087	Sterimol/B1: 2.86193	Sterimol/B2: 3.1647	Sterimol/B3: 3.96777
Sterimol/B4: 5.14426	Sterimol/L: 17.4847

Surface and Volume Properties
Accessible surface: 547.524	Positive charged surface: 337.261	Negative charged surface: 210.263	Volume: 291
Hydrophobic surface: 476.846	Hydrophilic surface: 70.678

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

MMs03397946
PUBCHEM-ZINC05818783