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MMsINC code: MMs00926178

Type: Neutral
Formula: C₂₅H₃₁N₅O₂

SMILES:

o1nc(nc1CCC(=O)NCCN1CCN(CC1)Cc1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C25H31N5O2/c1-20-7-9-22(10-8-20)25-27-24(32-28-25)12-11-23(31)26-13-14-29-15-17-30(18-16-29)19-21-5-3-2-4-6-21/h2-10H,11-19H2,1H3,(H,26,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.938 kcal/mol

Physical Properties
Molecular Weight: 433.556 g/mol	logS: -5.45969	SlogP: 3.17799	Reactive groups: 0

Topological Properties
Globularity: 0.0292343	Sterimol/B1: 2.78368	Sterimol/B2: 3.75303	Sterimol/B3: 5.09886
Sterimol/B4: 6.6719	Sterimol/L: 24.9173

Surface and Volume Properties
Accessible surface: 802.179	Positive charged surface: 547.677	Negative charged surface: 254.502	Volume: 438
Hydrophobic surface: 696.143	Hydrophilic surface: 106.036

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs00926179
CHEMDIV-ZINC04101373