MMsINC Database Search


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MMsINC code: MMs02748307

Type: Neutral
Formula: C₂₁H₂₂N₂O

SMILES:

O=C(Nc1c2c(nc(CC)c1C)cccc2)CCc1ccccc1

InChI:

InChI=1/C21H22N2O/c1-3-18-15(2)21(17-11-7-8-12-19(17)22-18)23-20(24)14-13-16-9-5-4-6-10-16/h4-12H,3,13-14H2,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8789 kcal/mol

Physical Properties
Molecular Weight: 318.42 g/mol	logS: -4.56243	SlogP: 4.67686	Reactive groups: 0

Topological Properties
Globularity: 0.0329085	Sterimol/B1: 2.34424	Sterimol/B2: 2.45725	Sterimol/B3: 3.76011
Sterimol/B4: 9.22321	Sterimol/L: 16.7472

Surface and Volume Properties
Accessible surface: 595.744	Positive charged surface: 364.744	Negative charged surface: 227.135	Volume: 331.375
Hydrophobic surface: 526.129	Hydrophilic surface: 69.615

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.