MMsINC Database Search


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MMsINC code: MMs00517085

Type: Neutral
Formula: C₂₃H₂₀N₂O₃

SMILES:

O=C1N(C(C(=O)NCCc2c3c(ccc2)cccc3)C)C(=O)c2c1cccc2

InChI:

InChI=1/C23H20N2O3/c1-15(25-22(27)19-11-4-5-12-20(19)23(25)28)21(26)24-14-13-17-9-6-8-16-7-2-3-10-18(16)17/h2-12,15H,13-14H2,1H3,(H,24,26)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9767 kcal/mol

Physical Properties
Molecular Weight: 372.424 g/mol	logS: -6.14176	SlogP: 3.18317	Reactive groups: 0

Topological Properties
Globularity: 0.0876713	Sterimol/B1: 1.969	Sterimol/B2: 2.55178	Sterimol/B3: 5.81288
Sterimol/B4: 7.58985	Sterimol/L: 18.2788

Surface and Volume Properties
Accessible surface: 649.563	Positive charged surface: 355.433	Negative charged surface: 283.581	Volume: 357.5
Hydrophobic surface: 530.667	Hydrophilic surface: 118.896

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.