MMsINC Database Search


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MMsINC code: MMs02011224

Type: Neutral
Formula: C₂₁H₂₀N₂O₂

SMILES:

O=C(C(=O)N1CCc2c(C1)cccc2)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C21H20N2O2/c1-14-19(17-9-5-6-10-18(17)22(14)2)20(24)21(25)23-12-11-15-7-3-4-8-16(15)13-23/h3-10H,11-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6028 kcal/mol

Physical Properties
Molecular Weight: 332.403 g/mol	logS: -4.20544	SlogP: 3.87989	Reactive groups: 0

Topological Properties
Globularity: 0.107188	Sterimol/B1: 2.19698	Sterimol/B2: 2.86342	Sterimol/B3: 4.8767
Sterimol/B4: 8.29064	Sterimol/L: 15.2524

Surface and Volume Properties
Accessible surface: 569.556	Positive charged surface: 344.134	Negative charged surface: 221.55	Volume: 329.125
Hydrophobic surface: 510.485	Hydrophilic surface: 59.071

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

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.