MMsINC Database Search


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MMsINC code: MMs01894074

Type: Neutral
Formula: C₂₁H₂₂N₂O

SMILES:

O=C(CN1CCc2c(C1)cccc2)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C21H22N2O/c1-15-21(18-9-5-6-10-19(18)22(15)2)20(24)14-23-12-11-16-7-3-4-8-17(16)13-23/h3-10H,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.198 kcal/mol

Physical Properties
Molecular Weight: 318.42 g/mol	logS: -4.03675	SlogP: 4.35329	Reactive groups: 0

Topological Properties
Globularity: 0.0436755	Sterimol/B1: 2.19159	Sterimol/B2: 2.93893	Sterimol/B3: 3.93047
Sterimol/B4: 8.37654	Sterimol/L: 16.6378

Surface and Volume Properties
Accessible surface: 577.888	Positive charged surface: 370.606	Negative charged surface: 201.746	Volume: 323.75
Hydrophobic surface: 547.151	Hydrophilic surface: 30.737

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

MMs01894075
IBS-ZINC04794760