MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00871185

Type: Neutral
Formula: C₂₄H₂₁NO₃

SMILES:

O1c2c(-c3c(cccc3)C1=O)c(cc1OCN(Cc12)Cc1ccc(cc1)C)C

InChI:

InChI=1/C24H21NO3/c1-15-7-9-17(10-8-15)12-25-13-20-21(27-14-25)11-16(2)22-18-5-3-4-6-19(18)24(26)28-23(20)22/h3-11H,12-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.205 kcal/mol

Physical Properties
Molecular Weight: 371.436 g/mol	logS: -7.18347	SlogP: 5.38794	Reactive groups: 0

Topological Properties
Globularity: 0.0463112	Sterimol/B1: 2.58796	Sterimol/B2: 4.75157	Sterimol/B3: 4.82227
Sterimol/B4: 5.51679	Sterimol/L: 19.4971

Surface and Volume Properties
Accessible surface: 626.736	Positive charged surface: 371.996	Negative charged surface: 245.955	Volume: 358.375
Hydrophobic surface: 541.046	Hydrophilic surface: 85.69

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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.