MMsINC Database Search


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MMsINC code: MMs01164505

Type: Neutral
Formula: C₂₁H₂₂ClN₃O

SMILES:

Clc1ccccc1-n1nc(cc1C(=O)NCCC)-c1cc(C)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5687 kcal/mol

Physical Properties
Molecular Weight: 367.88 g/mol	logS: -6.44413	SlogP: 4.94934	Reactive groups: 0

Topological Properties
Globularity: 0.0321594	Sterimol/B1: 3.19172	Sterimol/B2: 3.94205	Sterimol/B3: 4.16671
Sterimol/B4: 6.88273	Sterimol/L: 18.3448

Surface and Volume Properties
Accessible surface: 636.352	Positive charged surface: 362.233	Negative charged surface: 274.119	Volume: 361.625
Hydrophobic surface: 563.032	Hydrophilic surface: 73.32

Pharmacophoric Properties
Hydrogen bond donors: 1	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.