MMsINC Database Search


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MMsINC code: MMs00414432

Type: Neutral
Formula: C₁₉H₂₉N₃O₂

SMILES:

O=C(NCCCC)C1(NC(=O)Nc2ccc(cc2)C)CCCCC1

InChI:

InChI=1/C19H29N3O2/c1-3-4-14-20-17(23)19(12-6-5-7-13-19)22-18(24)21-16-10-8-15(2)9-11-16/h8-11H,3-7,12-14H2,1-2H3,(H,20,23)(H2,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2785 kcal/mol

Physical Properties
Molecular Weight: 331.46 g/mol	logS: -4.59002	SlogP: 3.73572	Reactive groups: 0

Topological Properties
Globularity: 0.130034	Sterimol/B1: 2.29543	Sterimol/B2: 3.59298	Sterimol/B3: 4.26684
Sterimol/B4: 10.9053	Sterimol/L: 15.0081

Surface and Volume Properties
Accessible surface: 634.177	Positive charged surface: 450.154	Negative charged surface: 184.023	Volume: 345
Hydrophobic surface: 551.128	Hydrophilic surface: 83.049

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.