MMsINC Database Search


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MMsINC code: MMs01919928

Type: Neutral
Formula: C₂₀H₂₆ClN₅O₃

SMILES:

Clc1ccc(cc1)CN1C(=O)c2n(C)c(nc2N(C)C1=O)NCCCOC(C)C

InChI:

InChI=1/C20H26ClN5O3/c1-13(2)29-11-5-10-22-19-23-17-16(24(19)3)18(27)26(20(28)25(17)4)12-14-6-8-15(21)9-7-14/h6-9,13H,5,10-12H2,1-4H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.78957 kcal/mol

Physical Properties
Molecular Weight: 419.913 g/mol	logS: -4.58755	SlogP: 4.1383	Reactive groups: 0

Topological Properties
Globularity: 0.0577896	Sterimol/B1: 4.15538	Sterimol/B2: 4.54261	Sterimol/B3: 5.28327
Sterimol/B4: 5.56649	Sterimol/L: 21.3791

Surface and Volume Properties
Accessible surface: 725.535	Positive charged surface: 507.077	Negative charged surface: 218.458	Volume: 394.5
Hydrophobic surface: 576.032	Hydrophilic surface: 149.503

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.