MMsINC Database Search


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MMsINC code: MMs03817988

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

O1CC2C(N(OC2)C(=O)\N=C\N(C)C)c2c3c(ccc12)cccc3

InChI:

InChI=1/C18H19N3O3/c1-20(2)11-19-18(22)21-17-13(10-24-21)9-23-15-8-7-12-5-3-4-6-14(12)16(15)17/h3-8,11,13,17H,9-10H2,1-2H3/b19-11+/t13-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.466 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -4.09544	SlogP: 2.9421	Reactive groups: 1

Topological Properties
Globularity: 0.15359	Sterimol/B1: 1.969	Sterimol/B2: 4.00111	Sterimol/B3: 5.68618
Sterimol/B4: 6.99761	Sterimol/L: 13.768

Surface and Volume Properties
Accessible surface: 531.31	Positive charged surface: 397.174	Negative charged surface: 126.371	Volume: 304.75
Hydrophobic surface: 472.628	Hydrophilic surface: 58.682

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.