MMsINC Database Search


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MMsINC code: MMs00110299

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

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

InChI:

InChI=1/C21H24N2O2/c1-3-15(2)16-9-11-18(12-10-16)22-21(25)17-13-20(24)23(14-17)19-7-5-4-6-8-19/h4-12,15,17H,3,13-14H2,1-2H3,(H,22,25)/t15-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.45 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -5.28423	SlogP: 4.1917	Reactive groups: 0

Topological Properties
Globularity: 0.0591972	Sterimol/B1: 2.77468	Sterimol/B2: 3.26657	Sterimol/B3: 4.68678
Sterimol/B4: 6.67844	Sterimol/L: 17.961

Surface and Volume Properties
Accessible surface: 616.771	Positive charged surface: 389.326	Negative charged surface: 227.445	Volume: 341.75
Hydrophobic surface: 508.696	Hydrophilic surface: 108.075

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

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.