MMsINC Database Search


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MMsINC code: MMs01372581

Type: Neutral
Formula: C₂₆H₂₅N₅O

SMILES:

O=C(N1CCN(CC1)c1ncccc1)c1cn(nc1-c1ccc(cc1)C)-c1ccccc1

InChI:

InChI=1/C26H25N5O/c1-20-10-12-21(13-11-20)25-23(19-31(28-25)22-7-3-2-4-8-22)26(32)30-17-15-29(16-18-30)24-9-5-6-14-27-24/h2-14,19H,15-18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.339 kcal/mol

Physical Properties
Molecular Weight: 423.52 g/mol	logS: -5.37174	SlogP: 4.20512	Reactive groups: 0

Topological Properties
Globularity: 0.115363	Sterimol/B1: 2.01399	Sterimol/B2: 4.21835	Sterimol/B3: 5.25974
Sterimol/B4: 13.6364	Sterimol/L: 17.4412

Surface and Volume Properties
Accessible surface: 725.156	Positive charged surface: 448.52	Negative charged surface: 276.635	Volume: 420.5
Hydrophobic surface: 653.459	Hydrophilic surface: 71.697

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.