MMsINC Database Search


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MMsINC code: MMs01675279

Type: Neutral
Formula: C₂₁H₂₂N₂O

SMILES:

O=C(Nc1c(cc(cc1C)C)C)c1c2c(nc(C)c1C)cccc2

InChI:

InChI=1/C21H22N2O/c1-12-10-13(2)20(14(3)11-12)23-21(24)19-15(4)16(5)22-18-9-7-6-8-17(18)19/h6-11H,1-5H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.674 kcal/mol

Physical Properties
Molecular Weight: 318.42 g/mol	logS: -5.21213	SlogP: 5.0292	Reactive groups: 0

Topological Properties
Globularity: 0.0655364	Sterimol/B1: 3.08312	Sterimol/B2: 3.90234	Sterimol/B3: 5.15518
Sterimol/B4: 5.53252	Sterimol/L: 15.4879

Surface and Volume Properties
Accessible surface: 569.488	Positive charged surface: 331.583	Negative charged surface: 232.906	Volume: 328.75
Hydrophobic surface: 526.382	Hydrophilic surface: 43.106

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.