MMsINC Database Search


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MMsINC code: MMs00245077

Type: Neutral
Formula: C₂₀H₂₉N₃O₂

SMILES:

O=C(Nc1cnc(NC(=O)C2CCCCC2)cc1C)C1CCCCC1

InChI:

InChI=1/C20H29N3O2/c1-14-12-18(23-20(25)16-10-6-3-7-11-16)21-13-17(14)22-19(24)15-8-4-2-5-9-15/h12-13,15-16H,2-11H2,1H3,(H,22,24)(H,21,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1277 kcal/mol

Physical Properties
Molecular Weight: 343.471 g/mol	logS: -4.71169	SlogP: 4.42762	Reactive groups: 0

Topological Properties
Globularity: 0.0312271	Sterimol/B1: 2.18132	Sterimol/B2: 3.53344	Sterimol/B3: 3.75171
Sterimol/B4: 7.85136	Sterimol/L: 20.0397

Surface and Volume Properties
Accessible surface: 641.735	Positive charged surface: 491.376	Negative charged surface: 150.359	Volume: 349
Hydrophobic surface: 566.021	Hydrophilic surface: 75.714

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: no related molecules available.