MMsINC Database Search


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MMsINC code: MMs03654302

Type: Neutral
Formula: C₂₆H₂₅N₅O

SMILES:

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

InChI:

InChI=1/C26H25N5O/c1-18-8-9-20(16-19(18)2)24-17-22(21-6-3-4-7-23(21)29-24)25(32)30-12-14-31(15-13-30)26-27-10-5-11-28-26/h3-11,16-17H,12-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.827 kcal/mol

Physical Properties
Molecular Weight: 423.52 g/mol	logS: -6.73177	SlogP: 4.27104	Reactive groups: 0

Topological Properties
Globularity: 0.0947695	Sterimol/B1: 2.21593	Sterimol/B2: 4.27562	Sterimol/B3: 4.293
Sterimol/B4: 10.8438	Sterimol/L: 18.4272

Surface and Volume Properties
Accessible surface: 715.33	Positive charged surface: 479.943	Negative charged surface: 226.075	Volume: 414.25
Hydrophobic surface: 636.286	Hydrophilic surface: 79.044

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.