MMsINC Database Search


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MMsINC code: MMs00843190

Type: Neutral
Formula: C₂₀H₂₈N₂O₂

SMILES:

O=C1N(C(CC1)C(=O)NCc1ccc(cc1)CC)C1CCCCC1

InChI:

InChI=1/C20H28N2O2/c1-2-15-8-10-16(11-9-15)14-21-20(24)18-12-13-19(23)22(18)17-6-4-3-5-7-17/h8-11,17-18H,2-7,12-14H2,1H3,(H,21,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4932 kcal/mol

Physical Properties
Molecular Weight: 328.456 g/mol	logS: -4.2904	SlogP: 3.45527	Reactive groups: 0

Topological Properties
Globularity: 0.0544435	Sterimol/B1: 3.3726	Sterimol/B2: 3.55231	Sterimol/B3: 3.86176
Sterimol/B4: 6.47455	Sterimol/L: 18.6601

Surface and Volume Properties
Accessible surface: 622.931	Positive charged surface: 447.857	Negative charged surface: 175.074	Volume: 342.375
Hydrophobic surface: 544.217	Hydrophilic surface: 78.714

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.