MMsINC Database Search


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MMsINC code: MMs01883529

Type: Neutral
Formula: C₂₃H₂₃N₅O₂

SMILES:

o1c2c(nc(nc2Nc2ccc(N3CCN(CC3)C(=O)C)cc2)C)c2c1cccc2

InChI:

InChI=1/C23H23N5O2/c1-15-24-21-19-5-3-4-6-20(19)30-22(21)23(25-15)26-17-7-9-18(10-8-17)28-13-11-27(12-14-28)16(2)29/h3-10H,11-14H2,1-2H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.583 kcal/mol

Physical Properties
Molecular Weight: 401.47 g/mol	logS: -5.62261	SlogP: 4.09652	Reactive groups: 0

Topological Properties
Globularity: 0.0224054	Sterimol/B1: 2.16744	Sterimol/B2: 2.81599	Sterimol/B3: 3.84214
Sterimol/B4: 8.17857	Sterimol/L: 21.6213

Surface and Volume Properties
Accessible surface: 683.977	Positive charged surface: 451.56	Negative charged surface: 226.798	Volume: 380.25
Hydrophobic surface: 567.212	Hydrophilic surface: 116.765

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.