MMsINC Database Search


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MMsINC code: MMs03437285

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O=C(N\N=C(\C)/c1ccc(cc1)C)c1ccc(NC(=O)CC)cc1

InChI:

InChI=1/C19H21N3O2/c1-4-18(23)20-17-11-9-16(10-12-17)19(24)22-21-14(3)15-7-5-13(2)6-8-15/h5-12H,4H2,1-3H3,(H,20,23)(H,22,24)/b21-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.947 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -4.72945	SlogP: 3.49752	Reactive groups: 0

Topological Properties
Globularity: 0.0262195	Sterimol/B1: 2.55544	Sterimol/B2: 3.30012	Sterimol/B3: 3.99867
Sterimol/B4: 7.84518	Sterimol/L: 16.5848

Surface and Volume Properties
Accessible surface: 614.513	Positive charged surface: 373.331	Negative charged surface: 241.182	Volume: 325.375
Hydrophobic surface: 490.962	Hydrophilic surface: 123.551

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.