MMsINC Database Search


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MMsINC code: MMs01965922

Type: Neutral
Formula: C₂₁H₂₂ClN₃O

SMILES:

Clc1ccccc1N1CCN(CC1)C(=O)c1cc2c([nH]c(C)c2C)cc1

InChI:

InChI=1/C21H22ClN3O/c1-14-15(2)23-19-8-7-16(13-17(14)19)21(26)25-11-9-24(10-12-25)20-6-4-3-5-18(20)22/h3-8,13,23H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.981 kcal/mol

Physical Properties
Molecular Weight: 367.88 g/mol	logS: -4.79366	SlogP: 4.40054	Reactive groups: 0

Topological Properties
Globularity: 0.107512	Sterimol/B1: 2.41612	Sterimol/B2: 2.81613	Sterimol/B3: 5.88135
Sterimol/B4: 7.16852	Sterimol/L: 17.3927

Surface and Volume Properties
Accessible surface: 618.775	Positive charged surface: 364.933	Negative charged surface: 249.751	Volume: 354.125
Hydrophobic surface: 547.979	Hydrophilic surface: 70.796

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.