MMsINC Database Search


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MMsINC code: MMs01059982

Type: Neutral
Formula: C₂₃H₂₈N₂O₃

SMILES:

O(C)c1cc(OC)ccc1CCNC(=O)c1cc2c(n(CC)c(C)c2C)cc1

InChI:

InChI=1/C23H28N2O3/c1-6-25-16(3)15(2)20-13-18(8-10-21(20)25)23(26)24-12-11-17-7-9-19(27-4)14-22(17)28-5/h7-10,13-14H,6,11-12H2,1-5H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6162 kcal/mol

Physical Properties
Molecular Weight: 380.488 g/mol	logS: -4.44612	SlogP: 4.53411	Reactive groups: 0

Topological Properties
Globularity: 0.0582749	Sterimol/B1: 2.34173	Sterimol/B2: 3.78237	Sterimol/B3: 5.76091
Sterimol/B4: 7.69779	Sterimol/L: 21.3151

Surface and Volume Properties
Accessible surface: 707.071	Positive charged surface: 494.283	Negative charged surface: 206.818	Volume: 388.5
Hydrophobic surface: 623.243	Hydrophilic surface: 83.828

Pharmacophoric Properties
Hydrogen bond donors: 1	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.