MMsINC Database Search


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MMsINC code: MMs01789840

Type: Neutral
Formula: C₂₁H₁₇Cl₂N₃O

SMILES:

Clc1cc(Cl)ccc1CCNC(=O)c1nc(c2[nH]c3c(c2c1)cccc3)C

InChI:

InChI=1/C21H17Cl2N3O/c1-12-20-16(15-4-2-3-5-18(15)26-20)11-19(25-12)21(27)24-9-8-13-6-7-14(22)10-17(13)23/h2-7,10-11,26H,8-9H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5965 kcal/mol

Physical Properties
Molecular Weight: 398.293 g/mol	logS: -6.17371	SlogP: 5.30379	Reactive groups: 0

Topological Properties
Globularity: 0.0268845	Sterimol/B1: 1.969	Sterimol/B2: 3.74117	Sterimol/B3: 4.56064
Sterimol/B4: 8.22327	Sterimol/L: 21.4406

Surface and Volume Properties
Accessible surface: 662.535	Positive charged surface: 312.465	Negative charged surface: 338.101	Volume: 358.5
Hydrophobic surface: 586.396	Hydrophilic surface: 76.139

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.