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MMsINC code: MMs01020387

Type: Neutral
Formula: C₂₁H₂₄ClN₅O₂

SMILES:

Clc1ccccc1-n1nc(c2c1nc(cc2C(=O)NCCN1CCOCC1)C)C

InChI:

InChI=1/C21H24ClN5O2/c1-14-13-16(21(28)23-7-8-26-9-11-29-12-10-26)19-15(2)25-27(20(19)24-14)18-6-4-3-5-17(18)22/h3-6,13H,7-12H2,1-2H3,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.207 kcal/mol

Physical Properties
Molecular Weight: 413.909 g/mol	logS: -5.06096	SlogP: 2.75274	Reactive groups: 0

Topological Properties
Globularity: 0.0301346	Sterimol/B1: 2.0504	Sterimol/B2: 3.5753	Sterimol/B3: 3.84594
Sterimol/B4: 9.0124	Sterimol/L: 20.6827

Surface and Volume Properties
Accessible surface: 693.955	Positive charged surface: 463.669	Negative charged surface: 225.169	Volume: 387.125
Hydrophobic surface: 635.801	Hydrophilic surface: 58.154

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs01020388
CHEMDIV-ZINC06772787