MMsINC Database Search


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MMsINC code: MMs01059791

Type: Neutral
Formula: C₂₆H₂₇N₅O

SMILES:

O=C(N1CCN(CC1)c1ccccc1)c1c(nn(c1-n1cccc1)-c1cc(ccc1)C)C

InChI:

InChI=1/C26H27N5O/c1-20-9-8-12-23(19-20)31-25(29-13-6-7-14-29)24(21(2)27-31)26(32)30-17-15-28(16-18-30)22-10-4-3-5-11-22/h3-14,19H,15-18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=183.751 kcal/mol

Physical Properties
Molecular Weight: 425.536 g/mol	logS: -4.70918	SlogP: 4.24224	Reactive groups: 0

Topological Properties
Globularity: 0.105448	Sterimol/B1: 2.17177	Sterimol/B2: 3.89339	Sterimol/B3: 6.08586
Sterimol/B4: 9.78607	Sterimol/L: 18.812

Surface and Volume Properties
Accessible surface: 705.499	Positive charged surface: 429.023	Negative charged surface: 276.477	Volume: 424.375
Hydrophobic surface: 647.538	Hydrophilic surface: 57.961

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.