MMsINC Database Search


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MMsINC code: MMs00852465

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O(C(C(=O)NCCn1c2c(cccc2)cc1)C)c1ccccc1

InChI:

InChI=1/C19H20N2O2/c1-15(23-17-8-3-2-4-9-17)19(22)20-12-14-21-13-11-16-7-5-6-10-18(16)21/h2-11,13,15H,12,14H2,1H3,(H,20,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2652 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -3.91329	SlogP: 3.4914	Reactive groups: 0

Topological Properties
Globularity: 0.0498311	Sterimol/B1: 2.36181	Sterimol/B2: 3.12357	Sterimol/B3: 5.19064
Sterimol/B4: 6.19885	Sterimol/L: 19.0003

Surface and Volume Properties
Accessible surface: 594.149	Positive charged surface: 347.121	Negative charged surface: 242.173	Volume: 311.25
Hydrophobic surface: 507.06	Hydrophilic surface: 87.089

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