MMsINC Database Search


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MMsINC code: MMs02465832

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)=147.33 kcal/mol

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

Topological Properties
Globularity: 0.251171	Sterimol/B1: 4.16206	Sterimol/B2: 4.19069	Sterimol/B3: 5.02982
Sterimol/B4: 5.03863	Sterimol/L: 12.6824

Surface and Volume Properties
Accessible surface: 464.612	Positive charged surface: 311.149	Negative charged surface: 153.464	Volume: 273.5
Hydrophobic surface: 387.149	Hydrophilic surface: 77.463

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.