MMsINC Database Search


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MMsINC code: MMs00034735

Type: Neutral
Formula: C₁₉H₂₅N₃O₃

SMILES:

O=C1N(Cc2ccccc2)C(=O)NC2C1N(CC2)C(=O)CC(C)(C)C

InChI:

InChI=1/C19H25N3O3/c1-19(2,3)11-15(23)21-10-9-14-16(21)17(24)22(18(25)20-14)12-13-7-5-4-6-8-13/h4-8,14,16H,9-12H2,1-3H3,(H,20,25)/t14-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3941 kcal/mol

Physical Properties
Molecular Weight: 343.427 g/mol	logS: -3.97437	SlogP: 2.4105	Reactive groups: 0

Topological Properties
Globularity: 0.0782366	Sterimol/B1: 3.02599	Sterimol/B2: 3.32866	Sterimol/B3: 4.14061
Sterimol/B4: 8.0072	Sterimol/L: 16.0753

Surface and Volume Properties
Accessible surface: 595.147	Positive charged surface: 402.195	Negative charged surface: 192.952	Volume: 334.25
Hydrophobic surface: 451.34	Hydrophilic surface: 143.807

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.