MMsINC Database Search


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MMsINC code: MMs01737097

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

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

InChI:

InChI=1/C17H20N2O2/c1-10-9-17(2)15-12(6-7-19(17)16(10)20)13-8-11(21-3)4-5-14(13)18-15/h4-5,8,10,18H,6-7,9H2,1-3H3/t10-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6237 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -2.8636	SlogP: 3.12767	Reactive groups: 0

Topological Properties
Globularity: 0.115511	Sterimol/B1: 2.1211	Sterimol/B2: 3.69613	Sterimol/B3: 5.20333
Sterimol/B4: 6.38668	Sterimol/L: 15.4192

Surface and Volume Properties
Accessible surface: 511.933	Positive charged surface: 365.642	Negative charged surface: 141.088	Volume: 278.625
Hydrophobic surface: 412.717	Hydrophilic surface: 99.216

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.