MMsINC Database Search


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MMsINC code: MMs00320544

Type: Neutral
Formula: C₂₃H₂₆N₂O₂

SMILES:

O=C1Nc2c(C=C1CN(Cc1ccc(cc1)C)C(=O)CC)c(cc(c2)C)C

InChI:

InChI=1/C23H26N2O2/c1-5-22(26)25(13-18-8-6-15(2)7-9-18)14-19-12-20-17(4)10-16(3)11-21(20)24-23(19)27/h6-12H,5,13-14H2,1-4H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8126 kcal/mol

Physical Properties
Molecular Weight: 362.473 g/mol	logS: -5.69015	SlogP: 4.65256	Reactive groups: 0

Topological Properties
Globularity: 0.0552198	Sterimol/B1: 2.15621	Sterimol/B2: 2.91289	Sterimol/B3: 4.22286
Sterimol/B4: 9.93829	Sterimol/L: 18.1693

Surface and Volume Properties
Accessible surface: 651.417	Positive charged surface: 420.123	Negative charged surface: 231.294	Volume: 372.75
Hydrophobic surface: 555.287	Hydrophilic surface: 96.13

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.