MMsINC Database Search


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MMsINC code: MMs01874870

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

OC1N(CCc2c3c([nH]c2)cccc3)C(=O)C2C1CC=CC2

InChI:

InChI=1/C18H20N2O2/c21-17-14-6-1-2-7-15(14)18(22)20(17)10-9-12-11-19-16-8-4-3-5-13(12)16/h1-5,8,11,14-15,17,19,21H,6-7,9-10H2/t14-,15-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5005 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -1.85473	SlogP: 2.45337	Reactive groups: 0

Topological Properties
Globularity: 0.0319486	Sterimol/B1: 2.56501	Sterimol/B2: 2.65525	Sterimol/B3: 3.14728
Sterimol/B4: 6.74017	Sterimol/L: 16.3503

Surface and Volume Properties
Accessible surface: 534.353	Positive charged surface: 337.476	Negative charged surface: 192.158	Volume: 291.875
Hydrophobic surface: 396.25	Hydrophilic surface: 138.103

Pharmacophoric Properties
Hydrogen bond donors: 2	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.