MMsINC Database Search


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MMsINC code: MMs02830856

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

O=C1NCCN(Cc2ccc(cc2)-c2ccccc2)C1CC(O)=O

InChI:

InChI=1/C19H20N2O3/c22-18(23)12-17-19(24)20-10-11-21(17)13-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-9,17H,10-13H2,(H,20,24)(H,22,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.563 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -3.88188	SlogP: 2.3951	Reactive groups: 0

Topological Properties
Globularity: 0.079427	Sterimol/B1: 3.03015	Sterimol/B2: 4.38325	Sterimol/B3: 4.71013
Sterimol/B4: 5.09794	Sterimol/L: 16.658

Surface and Volume Properties
Accessible surface: 550.209	Positive charged surface: 332.401	Negative charged surface: 208.655	Volume: 310.5
Hydrophobic surface: 410.509	Hydrophilic surface: 139.7

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.