MMsINC Database Search


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MMsINC code: MMs00715188

Type: Neutral
Formula: C₂₆H₂₅N₅O

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.985 kcal/mol

Physical Properties
Molecular Weight: 423.52 g/mol	logS: -6.77307	SlogP: 4.21657	Reactive groups: 0

Topological Properties
Globularity: 0.0912819	Sterimol/B1: 3.29911	Sterimol/B2: 3.93676	Sterimol/B3: 4.54492
Sterimol/B4: 10.2373	Sterimol/L: 19.1556

Surface and Volume Properties
Accessible surface: 721.177	Positive charged surface: 489.94	Negative charged surface: 221.965	Volume: 415.25
Hydrophobic surface: 621.236	Hydrophilic surface: 99.941

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.