MMsINC Database Search


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MMsINC code: MMs00144789

Type: Neutral
Formula: C₂₅H₁₉N₃O₂

SMILES:

O(CC(O)Cn1c2c(c3c1cccc3)cccc2)c1ccc(cc1)C=C(C#N)C#N

InChI:

InChI=1/C25H19N3O2/c26-14-19(15-27)13-18-9-11-21(12-10-18)30-17-20(29)16-28-24-7-3-1-5-22(24)23-6-2-4-8-25(23)28/h1-13,20,29H,16-17H2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.39 kcal/mol

Physical Properties
Molecular Weight: 393.446 g/mol	logS: -6.30136	SlogP: 4.93137	Reactive groups: 0

Topological Properties
Globularity: 0.0408012	Sterimol/B1: 3.11392	Sterimol/B2: 3.47499	Sterimol/B3: 4.37464
Sterimol/B4: 8.74697	Sterimol/L: 21.0401

Surface and Volume Properties
Accessible surface: 681.414	Positive charged surface: 355.269	Negative charged surface: 315.754	Volume: 384.375
Hydrophobic surface: 504.592	Hydrophilic surface: 176.822

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.