MMsINC Database Search


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MMsINC code: MMs00537951

Type: Neutral
Formula: C₂₃H₂₃NO₃

SMILES:

O(CCNC(=O)c1cc(ccc1)-c1ccc(OC)cc1)c1ccc(cc1)C

InChI:

InChI=1/C23H23NO3/c1-17-6-10-22(11-7-17)27-15-14-24-23(25)20-5-3-4-19(16-20)18-8-12-21(26-2)13-9-18/h3-13,16H,14-15H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.565 kcal/mol

Physical Properties
Molecular Weight: 361.441 g/mol	logS: -6.32641	SlogP: 4.47942	Reactive groups: 0

Topological Properties
Globularity: 0.0197937	Sterimol/B1: 3.23762	Sterimol/B2: 3.44845	Sterimol/B3: 3.60206
Sterimol/B4: 5.61406	Sterimol/L: 23.1688

Surface and Volume Properties
Accessible surface: 684.155	Positive charged surface: 415.075	Negative charged surface: 258.153	Volume: 364.5
Hydrophobic surface: 628.288	Hydrophilic surface: 55.867

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.