MMsINC Database Search


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MMsINC code: MMs01221554

Type: Neutral
Formula: C₂₀H₂₉ClN₄O

SMILES:

Clc1ccccc1-n1nc(CCC)c(C(=O)NCCN(C)C)c1CCC

InChI:

InChI=1/C20H29ClN4O/c1-5-9-16-19(20(26)22-13-14-24(3)4)18(10-6-2)25(23-16)17-12-8-7-11-15(17)21/h7-8,11-12H,5-6,9-10,13-14H2,1-4H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3374 kcal/mol

Physical Properties
Molecular Weight: 376.932 g/mol	logS: -4.37786	SlogP: 3.72204	Reactive groups: 0

Topological Properties
Globularity: 0.088308	Sterimol/B1: 2.30325	Sterimol/B2: 3.8931	Sterimol/B3: 4.54817
Sterimol/B4: 10.642	Sterimol/L: 17.6514

Surface and Volume Properties
Accessible surface: 672.917	Positive charged surface: 463.996	Negative charged surface: 208.921	Volume: 379.875
Hydrophobic surface: 584.182	Hydrophilic surface: 88.735

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01221555
COMGENEX-ZINC06875015