MMsINC Database Search


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MMsINC code: MMs00630469

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

O(CC(=O)NCc1cccnc1)c1ccc(cc1)C(CC)C

InChI:

InChI=1/C18H22N2O2/c1-3-14(2)16-6-8-17(9-7-16)22-13-18(21)20-12-15-5-4-10-19-11-15/h4-11,14H,3,12-13H2,1-2H3,(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6392 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -4.13717	SlogP: 3.5567	Reactive groups: 0

Topological Properties
Globularity: 0.0381744	Sterimol/B1: 2.63872	Sterimol/B2: 2.70387	Sterimol/B3: 4.64987
Sterimol/B4: 6.11535	Sterimol/L: 19.2237

Surface and Volume Properties
Accessible surface: 600.001	Positive charged surface: 415.888	Negative charged surface: 184.114	Volume: 308.625
Hydrophobic surface: 478.234	Hydrophilic surface: 121.767

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.