MMsINC Database Search


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MMsINC code: MMs00063856

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)Nc1ccc(cc1C)C)c1ccc(cc1)CC

InChI:

InChI=1/C21H24N2O2/c1-4-16-6-8-18(9-7-16)23-13-17(12-20(23)24)21(25)22-19-10-5-14(2)11-15(19)3/h5-11,17H,4,12-13H2,1-3H3,(H,22,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5324 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -4.88818	SlogP: 3.85741	Reactive groups: 0

Topological Properties
Globularity: 0.0207793	Sterimol/B1: 2.61963	Sterimol/B2: 3.90374	Sterimol/B3: 3.91427
Sterimol/B4: 5.04818	Sterimol/L: 20.6698

Surface and Volume Properties
Accessible surface: 628.525	Positive charged surface: 397.441	Negative charged surface: 231.084	Volume: 343
Hydrophobic surface: 539.926	Hydrophilic surface: 88.599

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.