MMsINC Database Search


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MMsINC code: MMs00466592

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

O(C)c1cc2c3c([nH]c2cc1)C1(N(CC3)C(=O)CN(C)C1=O)C

InChI:

InChI=1/C17H19N3O3/c1-17-15-11(12-8-10(23-3)4-5-13(12)18-15)6-7-20(17)14(21)9-19(2)16(17)22/h4-5,8,18H,6-7,9H2,1-3H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.784 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -2.64472	SlogP: 1.55987	Reactive groups: 0

Topological Properties
Globularity: 0.10006	Sterimol/B1: 1.969	Sterimol/B2: 4.51226	Sterimol/B3: 4.71924
Sterimol/B4: 5.9112	Sterimol/L: 15.4998

Surface and Volume Properties
Accessible surface: 525.334	Positive charged surface: 386.856	Negative charged surface: 133.606	Volume: 292.125
Hydrophobic surface: 423.846	Hydrophilic surface: 101.488

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.