MMsINC Database Search


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MMsINC code: MMs02203257

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

O=C(NCC(=O)N\N=C(\Cc1ccccc1)/C)c1ccccc1

InChI:

InChI=1/C18H19N3O2/c1-14(12-15-8-4-2-5-9-15)20-21-17(22)13-19-18(23)16-10-6-3-7-11-16/h2-11H,12-13H2,1H3,(H,19,23)(H,21,22)/b20-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.581 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -4.07835	SlogP: 2.15117	Reactive groups: 0

Topological Properties
Globularity: 0.0426353	Sterimol/B1: 2.3622	Sterimol/B2: 2.92088	Sterimol/B3: 3.81271
Sterimol/B4: 7.87971	Sterimol/L: 18.122

Surface and Volume Properties
Accessible surface: 591.034	Positive charged surface: 334.035	Negative charged surface: 256.998	Volume: 309.5
Hydrophobic surface: 484.964	Hydrophilic surface: 106.07

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.