MMsINC Database Search


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MMsINC code: MMs00904302

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

O(CCNC(=O)c1cc2ncn(c2cc1)-c1cc(ccc1)C)C

InChI:

InChI=1/C18H19N3O2/c1-13-4-3-5-15(10-13)21-12-20-16-11-14(6-7-17(16)21)18(22)19-8-9-23-2/h3-7,10-12H,8-9H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.089 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -4.28514	SlogP: 2.71012	Reactive groups: 0

Topological Properties
Globularity: 0.033884	Sterimol/B1: 2.48208	Sterimol/B2: 3.92098	Sterimol/B3: 4.58075
Sterimol/B4: 5.76942	Sterimol/L: 18.0228

Surface and Volume Properties
Accessible surface: 592.689	Positive charged surface: 402.11	Negative charged surface: 190.579	Volume: 307.75
Hydrophobic surface: 515.221	Hydrophilic surface: 77.468

Pharmacophoric Properties
Hydrogen bond donors: 1	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.