MMsINC Database Search


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MMsINC code: MMs02465831

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

O=C1CC2N(CCC23C(N(c2c3cccc2)C)C1)C(=O)C

InChI:

InChI=1/C17H20N2O2/c1-11(20)19-8-7-17-13-5-3-4-6-14(13)18(2)15(17)9-12(21)10-16(17)19/h3-6,15-16H,7-10H2,1-2H3/t15-,16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.091 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -1.91386	SlogP: 1.7265	Reactive groups: 0

Topological Properties
Globularity: 0.230635	Sterimol/B1: 3.48087	Sterimol/B2: 4.21118	Sterimol/B3: 5.25292
Sterimol/B4: 6.01901	Sterimol/L: 12.3607

Surface and Volume Properties
Accessible surface: 473.282	Positive charged surface: 304.226	Negative charged surface: 169.055	Volume: 277.75
Hydrophobic surface: 393.418	Hydrophilic surface: 79.864

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.