MMsINC Database Search


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MMsINC code: MMs01818483

Type: Neutral
Formula: C₂₂H₂₂ClN₅O

SMILES:

Clc1cc(N2CCN(CC2)c2ncnc3c2[nH]c2cc(OC)ccc23)c(cc1)C

InChI:

InChI=1/C22H22ClN5O/c1-14-3-4-15(23)11-19(14)27-7-9-28(10-8-27)22-21-20(24-13-25-22)17-6-5-16(29-2)12-18(17)26-21/h3-6,11-13,26H,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=182.82 kcal/mol

Physical Properties
Molecular Weight: 407.905 g/mol	logS: -5.44752	SlogP: 4.40812	Reactive groups: 0

Topological Properties
Globularity: 0.0516759	Sterimol/B1: 2.32753	Sterimol/B2: 5.47925	Sterimol/B3: 5.86558
Sterimol/B4: 6.90664	Sterimol/L: 19.1122

Surface and Volume Properties
Accessible surface: 666.721	Positive charged surface: 433.137	Negative charged surface: 228.217	Volume: 378.75
Hydrophobic surface: 560.346	Hydrophilic surface: 106.375

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: no related molecules available.