MMsINC Database Search


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MMsINC code: MMs00900245

Type: Neutral
Formula: C₂₂H₂₁ClN₄

SMILES:

Clc1cc(-n2cc(c3c2ncnc3NCCCC)-c2ccccc2)ccc1

InChI:

InChI=1/C22H21ClN4/c1-2-3-12-24-21-20-19(16-8-5-4-6-9-16)14-27(22(20)26-15-25-21)18-11-7-10-17(23)13-18/h4-11,13-15H,2-3,12H2,1H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.305 kcal/mol

Physical Properties
Molecular Weight: 376.891 g/mol	logS: -7.84516	SlogP: 5.9529	Reactive groups: 0

Topological Properties
Globularity: 0.0436109	Sterimol/B1: 3.25165	Sterimol/B2: 3.89185	Sterimol/B3: 4.73005
Sterimol/B4: 7.2492	Sterimol/L: 18.5776

Surface and Volume Properties
Accessible surface: 655.631	Positive charged surface: 390.855	Negative charged surface: 259.342	Volume: 367
Hydrophobic surface: 562.144	Hydrophilic surface: 93.487

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.