MMsINC Database Search


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MMsINC code: MMs00908842

Type: Neutral
Formula: C₂₃H₂₇N₃O

SMILES:

O=C(NCCC(C)C)c1cc(nc2c1cccc2)Nc1ccc(cc1)CC

InChI:

InChI=1/C23H27N3O/c1-4-17-9-11-18(12-10-17)25-22-15-20(23(27)24-14-13-16(2)3)19-7-5-6-8-21(19)26-22/h5-12,15-16H,4,13-14H2,1-3H3,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4373 kcal/mol

Physical Properties
Molecular Weight: 361.489 g/mol	logS: -6.59969	SlogP: 5.31667	Reactive groups: 0

Topological Properties
Globularity: 0.0251381	Sterimol/B1: 2.41642	Sterimol/B2: 2.71787	Sterimol/B3: 4.27681
Sterimol/B4: 9.37098	Sterimol/L: 20.2436

Surface and Volume Properties
Accessible surface: 685.602	Positive charged surface: 446.68	Negative charged surface: 232.992	Volume: 376.375
Hydrophobic surface: 549.189	Hydrophilic surface: 136.413

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.