MMsINC Database Search


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MMsINC code: MMs01916389

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)=98.8759 kcal/mol

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

Topological Properties
Globularity: 0.0357686	Sterimol/B1: 2.31591	Sterimol/B2: 3.55506	Sterimol/B3: 3.85825
Sterimol/B4: 6.63886	Sterimol/L: 19.4335

Surface and Volume Properties
Accessible surface: 600.477	Positive charged surface: 351.706	Negative charged surface: 248.771	Volume: 308.375
Hydrophobic surface: 491.051	Hydrophilic surface: 109.426

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.