MMsINC Database Search


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MMsINC code: MMs01163112

Type: Neutral
Formula: C₂₁H₂₂ClN₃O

SMILES:

Clc1ccccc1-c1nn(c(c1)C(=O)NC(CC)C)-c1ccc(cc1)C

InChI:

InChI=1/C21H22ClN3O/c1-4-15(3)23-21(26)20-13-19(17-7-5-6-8-18(17)22)24-25(20)16-11-9-14(2)10-12-16/h5-13,15H,4H2,1-3H3,(H,23,26)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7377 kcal/mol

Physical Properties
Molecular Weight: 367.88 g/mol	logS: -6.29742	SlogP: 5.02942	Reactive groups: 0

Topological Properties
Globularity: 0.0837201	Sterimol/B1: 2.06239	Sterimol/B2: 2.50855	Sterimol/B3: 5.52161
Sterimol/B4: 11.6226	Sterimol/L: 15.5535

Surface and Volume Properties
Accessible surface: 642.621	Positive charged surface: 362.988	Negative charged surface: 279.634	Volume: 358.375
Hydrophobic surface: 563.778	Hydrophilic surface: 78.843

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

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Ions/Tautomers related molecules: no related molecules available.