MMsINC Database Search


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MMsINC code: MMs00390133

Type: Neutral
Formula: C₂₆H₂₁N₃O₂

SMILES:

O=C/1N(c2c(cc(cc2)C)\C\1=C/C1=Nc2c(cccc2)C(=O)N1c1ccccc1C)C

InChI:

InChI=1/C26H21N3O2/c1-16-12-13-23-19(14-16)20(25(30)28(23)3)15-24-27-21-10-6-5-9-18(21)26(31)29(24)22-11-7-4-8-17(22)2/h4-15H,1-3H3/b20-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.563 kcal/mol

Physical Properties
Molecular Weight: 407.473 g/mol	logS: -7.07196	SlogP: 5.05384	Reactive groups: 0

Topological Properties
Globularity: 0.0859063	Sterimol/B1: 3.70629	Sterimol/B2: 4.86027	Sterimol/B3: 5.59962
Sterimol/B4: 7.85464	Sterimol/L: 15.9472

Surface and Volume Properties
Accessible surface: 663.885	Positive charged surface: 403.074	Negative charged surface: 260.811	Volume: 396.25
Hydrophobic surface: 615.434	Hydrophilic surface: 48.451

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

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Ions/Tautomers related molecules: no related molecules available.