MMsINC Database Search


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MMsINC code: MMs00904340

Type: Neutral
Formula: C₂₄H₂₃N₃O

SMILES:

O=C(NCCc1ccccc1)c1cc2ncn(c2cc1)-c1ccc(cc1C)C

InChI:

InChI=1/C24H23N3O/c1-17-8-10-22(18(2)14-17)27-16-26-21-15-20(9-11-23(21)27)24(28)25-13-12-19-6-4-3-5-7-19/h3-11,14-16H,12-13H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.055 kcal/mol

Physical Properties
Molecular Weight: 369.468 g/mol	logS: -6.13234	SlogP: 4.61481	Reactive groups: 0

Topological Properties
Globularity: 0.0438448	Sterimol/B1: 2.34158	Sterimol/B2: 3.16683	Sterimol/B3: 4.89341
Sterimol/B4: 7.60467	Sterimol/L: 21.6458

Surface and Volume Properties
Accessible surface: 676.264	Positive charged surface: 405.11	Negative charged surface: 271.155	Volume: 376.75
Hydrophobic surface: 606.303	Hydrophilic surface: 69.961

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

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Ions/Tautomers related molecules: no related molecules available.