MMsINC Database Search


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MMsINC code: MMs00129032

Type: Neutral
Formula: C₂₁H₂₂N₂O

SMILES:

O=C(Nc1cccc(C)c1C)c1c2c(nc(CC)c1C)cccc2

InChI:

InChI=1/C21H22N2O/c1-5-17-15(4)20(16-10-6-7-11-19(16)22-17)21(24)23-18-12-8-9-13(2)14(18)3/h6-12H,5H2,1-4H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4861 kcal/mol

Physical Properties
Molecular Weight: 318.42 g/mol	logS: -5.25343	SlogP: 4.97473	Reactive groups: 0

Topological Properties
Globularity: 0.120003	Sterimol/B1: 2.35425	Sterimol/B2: 2.49838	Sterimol/B3: 5.75663
Sterimol/B4: 8.73409	Sterimol/L: 14.9987

Surface and Volume Properties
Accessible surface: 586.855	Positive charged surface: 343.916	Negative charged surface: 238.317	Volume: 328.625
Hydrophobic surface: 524.628	Hydrophilic surface: 62.227

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.