MMsINC Database Search


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MMsINC code: MMs00284145

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)Nc1ccc(cc1)CCCC)c1ccccc1

InChI:

InChI=1/C21H24N2O2/c1-2-3-7-16-10-12-18(13-11-16)22-21(25)17-14-20(24)23(15-17)19-8-5-4-6-9-19/h4-6,8-13,17H,2-3,7,14-15H2,1H3,(H,22,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6332 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -5.28423	SlogP: 4.02077	Reactive groups: 0

Topological Properties
Globularity: 0.0490831	Sterimol/B1: 2.36209	Sterimol/B2: 2.46638	Sterimol/B3: 4.98685
Sterimol/B4: 6.60718	Sterimol/L: 20.4582

Surface and Volume Properties
Accessible surface: 641.272	Positive charged surface: 412.227	Negative charged surface: 229.045	Volume: 343.5
Hydrophobic surface: 545.293	Hydrophilic surface: 95.979

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.