MMsINC Database Search


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MMsINC code: MMs03825694

Type: Neutral
Formula: C₁₉H₂₅N₃O₂

SMILES:

O=C1N(C)C(=O)NC(N2CCCCCC2)=C1Cc1ccc(cc1)C

InChI:

InChI=1/C19H25N3O2/c1-14-7-9-15(10-8-14)13-16-17(20-19(24)21(2)18(16)23)22-11-5-3-4-6-12-22/h7-10H,3-6,11-13H2,1-2H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8365 kcal/mol

Physical Properties
Molecular Weight: 327.428 g/mol	logS: -3.82851	SlogP: 2.80669	Reactive groups: 0

Topological Properties
Globularity: 0.181044	Sterimol/B1: 2.37664	Sterimol/B2: 2.97577	Sterimol/B3: 4.97918
Sterimol/B4: 9.15905	Sterimol/L: 13.976

Surface and Volume Properties
Accessible surface: 557.485	Positive charged surface: 395.418	Negative charged surface: 162.067	Volume: 328.875
Hydrophobic surface: 474.609	Hydrophilic surface: 82.876

Pharmacophoric Properties
Hydrogen bond donors: 1	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.