MMsINC Database Search


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MMsINC code: MMs01931599

Type: Neutral
Formula: C₂₃H₂₇N₅O₂

SMILES:

O=C(N1CCN(CC1)c1ccc(NC(=O)CCn2c3c(nc2C)cccc3)cc1)C

InChI:

InChI=1/C23H27N5O2/c1-17-24-21-5-3-4-6-22(21)28(17)12-11-23(30)25-19-7-9-20(10-8-19)27-15-13-26(14-16-27)18(2)29/h3-10H,11-16H2,1-2H3,(H,25,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.378 kcal/mol

Physical Properties
Molecular Weight: 405.502 g/mol	logS: -3.71942	SlogP: 3.30842	Reactive groups: 0

Topological Properties
Globularity: 0.0225405	Sterimol/B1: 2.23518	Sterimol/B2: 3.0638	Sterimol/B3: 3.96025
Sterimol/B4: 8.1653	Sterimol/L: 22.769

Surface and Volume Properties
Accessible surface: 715.073	Positive charged surface: 472.44	Negative charged surface: 242.633	Volume: 397.625
Hydrophobic surface: 593.979	Hydrophilic surface: 121.094

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.