MMsINC Database Search


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MMsINC code: MMs00405293

Type: Neutral
Formula: C₁₆H₂₁N₃O₂

SMILES:

O=C(NCC=C)C1N(CCC1)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C16H21N3O2/c1-3-10-17-15(20)14-5-4-11-19(14)16(21)18-13-8-6-12(2)7-9-13/h3,6-9,14H,1,4-5,10-11H2,2H3,(H,17,20)(H,18,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7277 kcal/mol

Physical Properties
Molecular Weight: 287.363 g/mol	logS: -3.0173	SlogP: 2.29352	Reactive groups: 0

Topological Properties
Globularity: 0.0584044	Sterimol/B1: 3.15292	Sterimol/B2: 3.22021	Sterimol/B3: 3.35329
Sterimol/B4: 7.7209	Sterimol/L: 17.0094

Surface and Volume Properties
Accessible surface: 579.194	Positive charged surface: 377.36	Negative charged surface: 201.834	Volume: 291.125
Hydrophobic surface: 456.149	Hydrophilic surface: 123.045

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.