MMsINC Database Search


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MMsINC code: MMs03410312

Type: Neutral
Formula: C₂₃H₂₇N₃O₂

SMILES:

O=C(Nc1ccc(cc1)C(=O)NN=C1CCCC1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C23H27N3O2/c1-23(2,3)18-12-8-16(9-13-18)21(27)24-19-14-10-17(11-15-19)22(28)26-25-20-6-4-5-7-20/h8-15H,4-7H2,1-3H3,(H,24,27)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.785 kcal/mol

Physical Properties
Molecular Weight: 377.488 g/mol	logS: -6.37484	SlogP: 4.8962	Reactive groups: 0

Topological Properties
Globularity: 0.0164681	Sterimol/B1: 2.46731	Sterimol/B2: 2.88954	Sterimol/B3: 4.30268
Sterimol/B4: 7.21561	Sterimol/L: 22.3051

Surface and Volume Properties
Accessible surface: 702.285	Positive charged surface: 438.039	Negative charged surface: 264.246	Volume: 381.5
Hydrophobic surface: 548.453	Hydrophilic surface: 153.832

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.