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MMsINC code: MMs00990307

Type: Neutral
Formula: C₂₀H₂₆ClN₅O₂

SMILES:

Clc1cc(ccc1)Cn1c2c(nc1NCCCCCC)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C20H26ClN5O2/c1-4-5-6-7-11-22-19-23-17-16(18(27)25(3)20(28)24(17)2)26(19)13-14-9-8-10-15(21)12-14/h8-10,12H,4-7,11,13H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.32528 kcal/mol

Physical Properties
Molecular Weight: 403.914 g/mol	logS: -5.66336	SlogP: 4.4852	Reactive groups: 0

Topological Properties
Globularity: 0.0493742	Sterimol/B1: 3.63653	Sterimol/B2: 3.69442	Sterimol/B3: 5.98007
Sterimol/B4: 7.15642	Sterimol/L: 18.823

Surface and Volume Properties
Accessible surface: 696.952	Positive charged surface: 488.369	Negative charged surface: 208.584	Volume: 385
Hydrophobic surface: 570.069	Hydrophilic surface: 126.883

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.