MMsINC Database Search


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MMsINC code: MMs02075342

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

O=C1N2CCCc3cc(NC(=O)C4CCCC4)cc(c23)C1C

InChI:

InChI=1/C18H22N2O2/c1-11-15-10-14(19-17(21)12-5-2-3-6-12)9-13-7-4-8-20(16(13)15)18(11)22/h9-12H,2-8H2,1H3,(H,19,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2631 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -3.79365	SlogP: 3.21157	Reactive groups: 0

Topological Properties
Globularity: 0.0469507	Sterimol/B1: 2.37952	Sterimol/B2: 3.10737	Sterimol/B3: 3.67472
Sterimol/B4: 8.05608	Sterimol/L: 15.4656

Surface and Volume Properties
Accessible surface: 549.667	Positive charged surface: 403.052	Negative charged surface: 146.615	Volume: 294.875
Hydrophobic surface: 458.186	Hydrophilic surface: 91.481

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.