MMsINC Database Search


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MMsINC code: MMs02652011

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

OC1(N(N=C(C1)CC)C(=O)c1ccc(cc1)C)c1ccncc1

InChI:

InChI=1/C18H19N3O2/c1-3-16-12-18(23,15-8-10-19-11-9-15)21(20-16)17(22)14-6-4-13(2)5-7-14/h4-11,23H,3,12H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8263 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -3.04005	SlogP: 3.15872	Reactive groups: 0

Topological Properties
Globularity: 0.112355	Sterimol/B1: 2.5339	Sterimol/B2: 4.14648	Sterimol/B3: 4.53143
Sterimol/B4: 8.42363	Sterimol/L: 14.9933

Surface and Volume Properties
Accessible surface: 547.512	Positive charged surface: 370.808	Negative charged surface: 176.703	Volume: 305.375
Hydrophobic surface: 455.483	Hydrophilic surface: 92.029

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.