MMsINC Database Search


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MMsINC code: MMs01322234

Type: Neutral
Formula: C₂₃H₂₇N₃O

SMILES:

O=C(Nc1cc2nc3n(CCCCC3)c2cc1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C23H27N3O/c1-23(2,3)17-10-8-16(9-11-17)22(27)24-18-12-13-20-19(15-18)25-21-7-5-4-6-14-26(20)21/h8-13,15H,4-7,14H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.214 kcal/mol

Physical Properties
Molecular Weight: 361.489 g/mol	logS: -6.30916	SlogP: 5.57887	Reactive groups: 0

Topological Properties
Globularity: 0.0237503	Sterimol/B1: 2.47027	Sterimol/B2: 2.97162	Sterimol/B3: 4.27186
Sterimol/B4: 5.73774	Sterimol/L: 20.6772

Surface and Volume Properties
Accessible surface: 645.553	Positive charged surface: 427.606	Negative charged surface: 217.947	Volume: 369.875
Hydrophobic surface: 532.699	Hydrophilic surface: 112.854

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.