MMsINC Database Search


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MMsINC code: MMs00904220

Type: Neutral
Formula: C₂₃H₂₇N₃O

SMILES:

O=C(NC1CCCC1)c1cc2nc(n(c2cc1)-c1ccc(cc1)C(C)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8436 kcal/mol

Physical Properties
Molecular Weight: 361.489 g/mol	logS: -6.12115	SlogP: 5.12972	Reactive groups: 0

Topological Properties
Globularity: 0.0382968	Sterimol/B1: 2.35103	Sterimol/B2: 3.09527	Sterimol/B3: 3.85545
Sterimol/B4: 9.24259	Sterimol/L: 19.1841

Surface and Volume Properties
Accessible surface: 673.822	Positive charged surface: 442.965	Negative charged surface: 230.856	Volume: 374.25
Hydrophobic surface: 574.804	Hydrophilic surface: 99.018

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.