MMsINC Database Search


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MMsINC code: MMs03246696

Type: Neutral
Formula: C₂₂H₂₀N₂O₃

SMILES:

O=C1N(CCO)C(=O)c2c3c1ccc(NC(C)c1ccccc1)c3ccc2

InChI:

InChI=1/C22H20N2O3/c1-14(15-6-3-2-4-7-15)23-19-11-10-18-20-16(19)8-5-9-17(20)21(26)24(12-13-25)22(18)27/h2-11,14,23,25H,12-13H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3257 kcal/mol

Physical Properties
Molecular Weight: 360.413 g/mol	logS: -5.50164	SlogP: 3.6967	Reactive groups: 0

Topological Properties
Globularity: 0.0456458	Sterimol/B1: 2.21748	Sterimol/B2: 2.66335	Sterimol/B3: 5.0131
Sterimol/B4: 7.33982	Sterimol/L: 18.3157

Surface and Volume Properties
Accessible surface: 607.123	Positive charged surface: 364.012	Negative charged surface: 232.606	Volume: 347.625
Hydrophobic surface: 484.001	Hydrophilic surface: 123.122

Pharmacophoric Properties
Hydrogen bond donors: 2	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.