MMsINC Database Search


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MMsINC code: MMs02666229

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

O(C1CCCC1)c1ccc(cc1)C(=O)N\N=C\c1cccnc1

InChI:

InChI=1/C18H19N3O2/c22-18(21-20-13-14-4-3-11-19-12-14)15-7-9-17(10-8-15)23-16-5-1-2-6-16/h3-4,7-13,16H,1-2,5-6H2,(H,21,22)/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.753 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -3.28631	SlogP: 3.1669	Reactive groups: 0

Topological Properties
Globularity: 0.0136826	Sterimol/B1: 3.07022	Sterimol/B2: 3.52435	Sterimol/B3: 3.58079
Sterimol/B4: 4.24152	Sterimol/L: 20.91

Surface and Volume Properties
Accessible surface: 593.763	Positive charged surface: 403.457	Negative charged surface: 190.306	Volume: 305
Hydrophobic surface: 499.139	Hydrophilic surface: 94.624

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