MMsINC Database Search


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MMsINC code: MMs00872684

Type: Neutral
Formula: C₂₂H₁₈N₂O₃

SMILES:

O=C1N(CC(=O)n2c3CCCCc3c3c2cccc3)C(=O)c2c1cccc2

InChI:

InChI=1/C22H18N2O3/c25-20(13-23-21(26)16-9-1-2-10-17(16)22(23)27)24-18-11-5-3-7-14(18)15-8-4-6-12-19(15)24/h1-3,5,7,9-11H,4,6,8,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7657 kcal/mol

Physical Properties
Molecular Weight: 358.397 g/mol	logS: -5.3891	SlogP: 3.45644	Reactive groups: 0

Topological Properties
Globularity: 0.0600516	Sterimol/B1: 2.75648	Sterimol/B2: 3.97072	Sterimol/B3: 4.02454
Sterimol/B4: 9.1174	Sterimol/L: 16.0127

Surface and Volume Properties
Accessible surface: 592.351	Positive charged surface: 343.818	Negative charged surface: 242.69	Volume: 335.75
Hydrophobic surface: 489.2	Hydrophilic surface: 103.151

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.