MMsINC Database Search


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MMsINC code: MMs01059885

Type: Neutral
Formula: C₂₁H₂₄N₂O

SMILES:

O=C(NCc1ccc(cc1)CC)c1cc2c(n(C)c(C)c2C)cc1

InChI:

InChI=1/C21H24N2O/c1-5-16-6-8-17(9-7-16)13-22-21(24)18-10-11-20-19(12-18)14(2)15(3)23(20)4/h6-12H,5,13H2,1-4H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9512 kcal/mol

Physical Properties
Molecular Weight: 320.436 g/mol	logS: -4.94582	SlogP: 4.91311	Reactive groups: 0

Topological Properties
Globularity: 0.0257577	Sterimol/B1: 3.61779	Sterimol/B2: 3.61817	Sterimol/B3: 4.30504
Sterimol/B4: 5.12992	Sterimol/L: 19.8775

Surface and Volume Properties
Accessible surface: 637.004	Positive charged surface: 402.96	Negative charged surface: 227.505	Volume: 340.5
Hydrophobic surface: 560.802	Hydrophilic surface: 76.202

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.