MMsINC Database Search


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MMsINC code: MMs00118625

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)Nc1c(cc(cc1C)C)C)c1ccc(cc1)C

InChI:

InChI=1/C21H24N2O2/c1-13-5-7-18(8-6-13)23-12-17(11-19(23)24)21(25)22-20-15(3)9-14(2)10-16(20)4/h5-10,17H,11-12H2,1-4H3,(H,22,25)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5927 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -4.53343	SlogP: 3.91188	Reactive groups: 0

Topological Properties
Globularity: 0.0922598	Sterimol/B1: 3.18101	Sterimol/B2: 3.24125	Sterimol/B3: 5.09917
Sterimol/B4: 6.87947	Sterimol/L: 17.253

Surface and Volume Properties
Accessible surface: 613.043	Positive charged surface: 378.197	Negative charged surface: 234.847	Volume: 345.75
Hydrophobic surface: 558.323	Hydrophilic surface: 54.72

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.