MMsINC Database Search


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MMsINC code: MMs01059983

Type: Neutral
Formula: C₂₃H₂₈N₂O₂

SMILES:

O(CC)c1ccc(cc1)CCNC(=O)c1cc2c(n(CC)c(C)c2C)cc1

InChI:

InChI=1/C23H28N2O2/c1-5-25-17(4)16(3)21-15-19(9-12-22(21)25)23(26)24-14-13-18-7-10-20(11-8-18)27-6-2/h7-12,15H,5-6,13-14H2,1-4H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2313 kcal/mol

Physical Properties
Molecular Weight: 364.489 g/mol	logS: -4.72295	SlogP: 4.91561	Reactive groups: 0

Topological Properties
Globularity: 0.025071	Sterimol/B1: 2.07809	Sterimol/B2: 2.40133	Sterimol/B3: 5.18823
Sterimol/B4: 7.41274	Sterimol/L: 22.2702

Surface and Volume Properties
Accessible surface: 704.922	Positive charged surface: 455.275	Negative charged surface: 243.677	Volume: 385.75
Hydrophobic surface: 601.648	Hydrophilic surface: 103.274

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.