MMsINC Database Search


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MMsINC code: MMs03440485

Type: Neutral
Formula: C₂₃H₂₆N₂O₂

SMILES:

O(C)c1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)N(C(C)C)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.646 kcal/mol

Physical Properties
Molecular Weight: 362.473 g/mol	logS: -5.76796	SlogP: 5.1694	Reactive groups: 0

Topological Properties
Globularity: 0.0837275	Sterimol/B1: 2.1295	Sterimol/B2: 2.85676	Sterimol/B3: 6.57335
Sterimol/B4: 9.49304	Sterimol/L: 17.3357

Surface and Volume Properties
Accessible surface: 622.123	Positive charged surface: 388.025	Negative charged surface: 225.528	Volume: 372.875
Hydrophobic surface: 506.837	Hydrophilic surface: 115.286

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.