MMsINC Database Search


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MMsINC code: MMs02037504

Type: Neutral
Formula: C₂₄H₂₇N₅O₂

SMILES:

O(CC)c1ccccc1C(=O)N1CCN(CC1)c1nnc(Nc2ccc(cc2)C)cc1

InChI:

InChI=1/C24H27N5O2/c1-3-31-21-7-5-4-6-20(21)24(30)29-16-14-28(15-17-29)23-13-12-22(26-27-23)25-19-10-8-18(2)9-11-19/h4-13H,3,14-17H2,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=188.644 kcal/mol

Physical Properties
Molecular Weight: 417.513 g/mol	logS: -5.12464	SlogP: 3.88972	Reactive groups: 0

Topological Properties
Globularity: 0.123421	Sterimol/B1: 2.07198	Sterimol/B2: 3.76997	Sterimol/B3: 7.37475
Sterimol/B4: 8.93144	Sterimol/L: 17.8295

Surface and Volume Properties
Accessible surface: 738.051	Positive charged surface: 493.816	Negative charged surface: 244.236	Volume: 412.25
Hydrophobic surface: 621.971	Hydrophilic surface: 116.08

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.