MMsINC Database Search


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MMsINC code: MMs00910999

Type: Neutral
Formula: C₂₅H₂₃N₃O

SMILES:

O=C(NCCc1ccc(cc1)C)c1cc(nc2c1cccc2)Nc1ccccc1

InChI:

InChI=1/C25H23N3O/c1-18-11-13-19(14-12-18)15-16-26-25(29)22-17-24(27-20-7-3-2-4-8-20)28-23-10-6-5-9-21(22)23/h2-14,17H,15-16H2,1H3,(H,26,29)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.937 kcal/mol

Physical Properties
Molecular Weight: 381.479 g/mol	logS: -6.35442	SlogP: 5.25929	Reactive groups: 0

Topological Properties
Globularity: 0.0262745	Sterimol/B1: 3.60415	Sterimol/B2: 3.64046	Sterimol/B3: 5.06694
Sterimol/B4: 7.27481	Sterimol/L: 21.3179

Surface and Volume Properties
Accessible surface: 691.446	Positive charged surface: 411.995	Negative charged surface: 274.646	Volume: 388.375
Hydrophobic surface: 620.785	Hydrophilic surface: 70.661

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.