MMsINC Database Search


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MMsINC code: MMs02011219

Type: Neutral
Formula: C₂₂H₂₂ClN₃O₂

SMILES:

Clc1cc(N2CCN(CC2)C(=O)C(=O)c2c3c(n(C)c2C)cccc3)ccc1

InChI:

InChI=1/C22H22ClN3O2/c1-15-20(18-8-3-4-9-19(18)24(15)2)21(27)22(28)26-12-10-25(11-13-26)17-7-5-6-16(23)14-17/h3-9,14H,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.931 kcal/mol

Physical Properties
Molecular Weight: 395.89 g/mol	logS: -4.85855	SlogP: 4.03082	Reactive groups: 0

Topological Properties
Globularity: 0.081508	Sterimol/B1: 2.16798	Sterimol/B2: 3.10776	Sterimol/B3: 5.10353
Sterimol/B4: 8.35539	Sterimol/L: 17.9002

Surface and Volume Properties
Accessible surface: 647.036	Positive charged surface: 367.032	Negative charged surface: 276.094	Volume: 370.75
Hydrophobic surface: 575.303	Hydrophilic surface: 71.733

Pharmacophoric Properties
Hydrogen bond donors: 0	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.