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MMsINC code: MMs03472174

Type: Neutral
Formula: C₂₃H₂₉ClN₄O

SMILES:

Clc1ccc(N2NC(=C3C=C(CNC4CCCCC4)C(=O)N=C23)C(C)(C)C)cc1

InChI:

InChI=1/C23H29ClN4O/c1-23(2,3)20-19-13-15(14-25-17-7-5-4-6-8-17)22(29)26-21(19)28(27-20)18-11-9-16(24)10-12-18/h9-13,17,25,27H,4-8,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.8 kcal/mol

Physical Properties
Molecular Weight: 412.965 g/mol	logS: -5.63944	SlogP: 4.7522	Reactive groups: 0

Topological Properties
Globularity: 0.0441863	Sterimol/B1: 3.01324	Sterimol/B2: 3.24526	Sterimol/B3: 3.89528
Sterimol/B4: 9.85705	Sterimol/L: 19.298

Surface and Volume Properties
Accessible surface: 707.176	Positive charged surface: 433.886	Negative charged surface: 273.289	Volume: 402.375
Hydrophobic surface: 571.144	Hydrophilic surface: 136.032

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03472175
PUBCHEM-ZINC05976741