MMsINC Database Search


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MMsINC code: MMs01163599

Type: Neutral
Formula: C₂₃H₃₅N₅O₂

SMILES:

O=C(Nc1n(nc(c1)C(C)(C)C)-c1ccccc1C)CN(CCCC)C(=O)N(C)C

InChI:

InChI=1/C23H35N5O2/c1-8-9-14-27(22(30)26(6)7)16-21(29)24-20-15-19(23(3,4)5)25-28(20)18-13-11-10-12-17(18)2/h10-13,15H,8-9,14,16H2,1-7H3,(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=218.408 kcal/mol

Physical Properties
Molecular Weight: 413.566 g/mol	logS: -3.97732	SlogP: 4.20042	Reactive groups: 0

Topological Properties
Globularity: 0.145496	Sterimol/B1: 2.46238	Sterimol/B2: 4.61548	Sterimol/B3: 7.21791
Sterimol/B4: 8.63907	Sterimol/L: 15.5344

Surface and Volume Properties
Accessible surface: 752.222	Positive charged surface: 529.392	Negative charged surface: 222.83	Volume: 429.625
Hydrophobic surface: 616.5	Hydrophilic surface: 135.722

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.