MMsINC Database Search


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MMsINC code: MMs00904393

Type: Neutral
Formula: C₂₄H₂₇N₃O

SMILES:

O=C(NCCC=1CCCCC=1)c1cc2ncn(c2cc1)-c1cc(cc(c1)C)C

InChI:

InChI=1/C24H27N3O/c1-17-12-18(2)14-21(13-17)27-16-26-22-15-20(8-9-23(22)27)24(28)25-11-10-19-6-4-3-5-7-19/h6,8-9,12-16H,3-5,7,10-11H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1668 kcal/mol

Physical Properties
Molecular Weight: 373.5 g/mol	logS: -6.58377	SlogP: 5.26264	Reactive groups: 0

Topological Properties
Globularity: 0.038031	Sterimol/B1: 2.20823	Sterimol/B2: 2.4373	Sterimol/B3: 5.46085
Sterimol/B4: 8.21167	Sterimol/L: 21.8059

Surface and Volume Properties
Accessible surface: 704.734	Positive charged surface: 465.508	Negative charged surface: 239.226	Volume: 385.75
Hydrophobic surface: 620.56	Hydrophilic surface: 84.174

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.