MMsINC Database Search


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MMsINC code: MMs02750051

Type: Neutral
Formula: C₂₅H₁₉N₃O₂

SMILES:

O(C)c1c2c(ccc1C(=O)Nc1ccc(cc1)-c1[nH]c3c(n1)cccc3)cccc2

InChI:

InChI=1/C25H19N3O2/c1-30-23-19-7-3-2-6-16(19)12-15-20(23)25(29)26-18-13-10-17(11-14-18)24-27-21-8-4-5-9-22(21)28-24/h2-15H,1H3,(H,26,29)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.924 kcal/mol

Physical Properties
Molecular Weight: 393.446 g/mol	logS: -8.38849	SlogP: 5.644	Reactive groups: 0

Topological Properties
Globularity: 0.0175407	Sterimol/B1: 2.02603	Sterimol/B2: 2.50794	Sterimol/B3: 4.29432
Sterimol/B4: 6.8683	Sterimol/L: 22.3787

Surface and Volume Properties
Accessible surface: 672.154	Positive charged surface: 391.626	Negative charged surface: 270.495	Volume: 377
Hydrophobic surface: 606.124	Hydrophilic surface: 66.03

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.