MMsINC Database Search


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MMsINC code: MMs03349365

Type: Neutral
Formula: C₂₀H₂₀N₂O

SMILES:

O1CCN(CC1)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C

InChI:

InChI=1/C20H20N2O/c1-15-14-20(21-19-5-3-2-4-18(15)19)16-6-8-17(9-7-16)22-10-12-23-13-11-22/h2-9,14H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.669 kcal/mol

Physical Properties
Molecular Weight: 304.393 g/mol	logS: -5.06141	SlogP: 4.04682	Reactive groups: 0

Topological Properties
Globularity: 0.0152943	Sterimol/B1: 2.17128	Sterimol/B2: 2.88579	Sterimol/B3: 3.14379
Sterimol/B4: 7.38358	Sterimol/L: 17.401

Surface and Volume Properties
Accessible surface: 555.764	Positive charged surface: 362.7	Negative charged surface: 182.161	Volume: 307.875
Hydrophobic surface: 511.001	Hydrophilic surface: 44.763

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.