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MMsINC code: MMs01939467

Type: Neutral
Formula: C₁₈H₁₉ClN₄O₂

SMILES:

Clc1cc(NC(=O)Nc2cc(ccc2N2CCCC2)C(=O)N)ccc1

InChI:

InChI=1/C18H19ClN4O2/c19-13-4-3-5-14(11-13)21-18(25)22-15-10-12(17(20)24)6-7-16(15)23-8-1-2-9-23/h3-7,10-11H,1-2,8-9H2,(H2,20,24)(H2,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.945 kcal/mol

Physical Properties
Molecular Weight: 358.829 g/mol	logS: -4.71825	SlogP: 3.6831	Reactive groups: 0

Topological Properties
Globularity: 0.0453166	Sterimol/B1: 3.31794	Sterimol/B2: 3.326	Sterimol/B3: 6.22048
Sterimol/B4: 6.47249	Sterimol/L: 15.9026

Surface and Volume Properties
Accessible surface: 608.772	Positive charged surface: 363.468	Negative charged surface: 245.304	Volume: 325.625
Hydrophobic surface: 436.83	Hydrophilic surface: 171.942

Pharmacophoric Properties
Hydrogen bond donors: 3	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.