MMsINC Database Search


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MMsINC code: MMs00425139

Type: Neutral
Formula: C₂₄H₂₅N₅O

SMILES:

O=C1CC(Cc2nc(nc(c12)C)N1CCN(CC1)c1ncccc1)c1ccccc1

InChI:

InChI=1/C24H25N5O/c1-17-23-20(15-19(16-21(23)30)18-7-3-2-4-8-18)27-24(26-17)29-13-11-28(12-14-29)22-9-5-6-10-25-22/h2-10,19H,11-16H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.002 kcal/mol

Physical Properties
Molecular Weight: 399.498 g/mol	logS: -4.28154	SlogP: 3.41929	Reactive groups: 0

Topological Properties
Globularity: 0.0396016	Sterimol/B1: 2.02772	Sterimol/B2: 3.13811	Sterimol/B3: 4.45267
Sterimol/B4: 8.96699	Sterimol/L: 20.4884

Surface and Volume Properties
Accessible surface: 680.458	Positive charged surface: 480.083	Negative charged surface: 200.375	Volume: 390.875
Hydrophobic surface: 604.237	Hydrophilic surface: 76.221

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.