MMsINC Database Search


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MMsINC code: MMs01898303

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O(C)c1ccc(cc1)C(=O)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C17H19N3O2/c1-22-15-7-5-14(6-8-15)17(21)20-12-10-19(11-13-20)16-4-2-3-9-18-16/h2-9H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.581 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -2.39911	SlogP: 2.0526	Reactive groups: 0

Topological Properties
Globularity: 0.066584	Sterimol/B1: 3.16404	Sterimol/B2: 3.42275	Sterimol/B3: 4.44187
Sterimol/B4: 6.32625	Sterimol/L: 17.1703

Surface and Volume Properties
Accessible surface: 546.317	Positive charged surface: 398.386	Negative charged surface: 147.93	Volume: 291.375
Hydrophobic surface: 481.24	Hydrophilic surface: 65.077

Pharmacophoric Properties
Hydrogen bond donors: 0	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.