MMsINC Database Search


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MMsINC code: MMs01034371

Type: Neutral
Formula: C₁₉H₂₄ClN₃O

SMILES:

Clc1ccc(cc1)CCNC(=O)Cn1nc2CCCCCCc2c1

InChI:

InChI=1/C19H24ClN3O/c20-17-9-7-15(8-10-17)11-12-21-19(24)14-23-13-16-5-3-1-2-4-6-18(16)22-23/h7-10,13H,1-6,11-12,14H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1321 kcal/mol

Physical Properties
Molecular Weight: 345.874 g/mol	logS: -4.57041	SlogP: 3.82071	Reactive groups: 0

Topological Properties
Globularity: 0.0663024	Sterimol/B1: 3.15496	Sterimol/B2: 4.54261	Sterimol/B3: 4.93125
Sterimol/B4: 5.0236	Sterimol/L: 18.2613

Surface and Volume Properties
Accessible surface: 627.863	Positive charged surface: 412.595	Negative charged surface: 215.268	Volume: 339.25
Hydrophobic surface: 559.545	Hydrophilic surface: 68.318

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.