MMsINC Database Search


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MMsINC code: MMs01131601

Type: Neutral
Formula: C₂₆H₃₁N₃O

SMILES:

O=C(N1CCC(CC1)C)c1n(nc(c1)-c1cc(C)c(cc1)C)-c1cc(ccc1C)C

InChI:

InChI=1/C26H31N3O/c1-17-10-12-28(13-11-17)26(30)25-16-23(22-9-8-19(3)21(5)15-22)27-29(25)24-14-18(2)6-7-20(24)4/h6-9,14-17H,10-13H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.011 kcal/mol

Physical Properties
Molecular Weight: 401.554 g/mol	logS: -6.97863	SlogP: 5.64508	Reactive groups: 0

Topological Properties
Globularity: 0.0790458	Sterimol/B1: 2.16885	Sterimol/B2: 3.59142	Sterimol/B3: 5.46525
Sterimol/B4: 10.0555	Sterimol/L: 16.2453

Surface and Volume Properties
Accessible surface: 716.405	Positive charged surface: 465.488	Negative charged surface: 250.917	Volume: 419.875
Hydrophobic surface: 661.567	Hydrophilic surface: 54.838

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.