MMsINC Database Search


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MMsINC code: MMs01213790

Type: Neutral
Formula: C₂₅H₂₈N₄O

SMILES:

O=C(N1CCN(CC1)c1nc(nc(C)c1C)-c1ccc(cc1)C)c1ccccc1C

InChI:

InChI=1/C25H28N4O/c1-17-9-11-21(12-10-17)23-26-20(4)19(3)24(27-23)28-13-15-29(16-14-28)25(30)22-8-6-5-7-18(22)2/h5-12H,13-16H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.121 kcal/mol

Physical Properties
Molecular Weight: 400.526 g/mol	logS: -6.61709	SlogP: 4.33968	Reactive groups: 0

Topological Properties
Globularity: 0.0933102	Sterimol/B1: 2.24563	Sterimol/B2: 4.16514	Sterimol/B3: 4.52891
Sterimol/B4: 11.1278	Sterimol/L: 16.3034

Surface and Volume Properties
Accessible surface: 710.01	Positive charged surface: 458.623	Negative charged surface: 245.838	Volume: 410
Hydrophobic surface: 658.399	Hydrophilic surface: 51.611

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.