MMsINC Database Search


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MMsINC code: MMs01141978

Type: Neutral
Formula: C₂₃H₂₇N₅O₂

SMILES:

O=C(N1CCN(CC1)C(=O)C)c1n(nc(c1)-c1n(ccc1)C)-c1ccc(cc1C)C

InChI:

InChI=1/C23H27N5O2/c1-16-7-8-20(17(2)14-16)28-22(15-19(24-28)21-6-5-9-25(21)4)23(30)27-12-10-26(11-13-27)18(3)29/h5-9,14-15H,10-13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.956 kcal/mol

Physical Properties
Molecular Weight: 405.502 g/mol	logS: -3.29023	SlogP: 3.15814	Reactive groups: 0

Topological Properties
Globularity: 0.0811681	Sterimol/B1: 3.55598	Sterimol/B2: 3.8008	Sterimol/B3: 4.45529
Sterimol/B4: 10.4641	Sterimol/L: 17.0177

Surface and Volume Properties
Accessible surface: 679.051	Positive charged surface: 441.257	Negative charged surface: 237.793	Volume: 399.25
Hydrophobic surface: 585.885	Hydrophilic surface: 93.166

Pharmacophoric Properties
Hydrogen bond donors: 0	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.