MMsINC Database Search


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MMsINC code: MMs00883721

Type: Neutral
Formula: C₂₅H₂₃N₅O

SMILES:

O=C(N1CCN(CC1)c1ncccn1)c1cc(nc2c1cccc2)-c1ccc(cc1)C

InChI:

InChI=1/C25H23N5O/c1-18-7-9-19(10-8-18)23-17-21(20-5-2-3-6-22(20)28-23)24(31)29-13-15-30(16-14-29)25-26-11-4-12-27-25/h2-12,17H,13-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.474 kcal/mol

Physical Properties
Molecular Weight: 409.493 g/mol	logS: -6.25785	SlogP: 3.96262	Reactive groups: 0

Topological Properties
Globularity: 0.0975638	Sterimol/B1: 2.1348	Sterimol/B2: 3.99848	Sterimol/B3: 4.62536
Sterimol/B4: 11.0194	Sterimol/L: 18.3889

Surface and Volume Properties
Accessible surface: 700.484	Positive charged surface: 464.507	Negative charged surface: 226.603	Volume: 401
Hydrophobic surface: 622.94	Hydrophilic surface: 77.544

Pharmacophoric Properties
Hydrogen bond donors: 0	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.