MMsINC Database Search


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MMsINC code: MMs01676165

Type: Neutral
Formula: C₂₆H₂₃N₃O₂

SMILES:

O=C1N(C(=Nc2c1cccc2)CCC(=O)N1CCc2c1cccc2)c1ccc(cc1)C

InChI:

InChI=1/C26H23N3O2/c1-18-10-12-20(13-11-18)29-24(27-22-8-4-3-7-21(22)26(29)31)14-15-25(30)28-17-16-19-6-2-5-9-23(19)28/h2-13H,14-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.837 kcal/mol

Physical Properties
Molecular Weight: 409.489 g/mol	logS: -6.22139	SlogP: 5.05489	Reactive groups: 0

Topological Properties
Globularity: 0.0396406	Sterimol/B1: 2.13872	Sterimol/B2: 3.54032	Sterimol/B3: 3.66819
Sterimol/B4: 12.0659	Sterimol/L: 16.8172

Surface and Volume Properties
Accessible surface: 675.345	Positive charged surface: 412.352	Negative charged surface: 262.993	Volume: 396.25
Hydrophobic surface: 604.035	Hydrophilic surface: 71.31

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.