MMsINC Database Search


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MMsINC code: MMs00534137

Type: Neutral
Formula: C₁₇H₂₅N₃O₂

SMILES:

O=C1NC(CCCCCC(=O)Nc2ccc(cc2)C)C(N1)C

InChI:

InChI=1/C17H25N3O2/c1-12-8-10-14(11-9-12)19-16(21)7-5-3-4-6-15-13(2)18-17(22)20-15/h8-11,13,15H,3-7H2,1-2H3,(H,19,21)(H2,18,20,22)/t13-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0995 kcal/mol

Physical Properties
Molecular Weight: 303.406 g/mol	logS: -3.55318	SlogP: 2.95392	Reactive groups: 0

Topological Properties
Globularity: 0.0283198	Sterimol/B1: 2.69145	Sterimol/B2: 2.84093	Sterimol/B3: 4.23533
Sterimol/B4: 4.66202	Sterimol/L: 19.9903

Surface and Volume Properties
Accessible surface: 608.862	Positive charged surface: 423.431	Negative charged surface: 185.431	Volume: 311.5
Hydrophobic surface: 439.656	Hydrophilic surface: 169.206

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.