MMsINC Database Search


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MMsINC code: MMs00138798

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

O=C1CC(Cc2nc(ncc12)NC(=O)c1ccc(cc1)C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9929 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -5.08922	SlogP: 3.19239	Reactive groups: 0

Topological Properties
Globularity: 0.024818	Sterimol/B1: 3.15694	Sterimol/B2: 3.30645	Sterimol/B3: 3.4676
Sterimol/B4: 5.63321	Sterimol/L: 18.097

Surface and Volume Properties
Accessible surface: 562.448	Positive charged surface: 354.527	Negative charged surface: 207.92	Volume: 301.125
Hydrophobic surface: 417.525	Hydrophilic surface: 144.923

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.