MMsINC Database Search


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MMsINC code: MMs00381344

Type: Neutral
Formula: C₂₃H₃₁N₇O

SMILES:

O(C)c1ccccc1C(N1CCN(CC1)Cc1ccncc1)c1nnnn1C(C)(C)C

InChI:

InChI=1/C23H31N7O/c1-23(2,3)30-22(25-26-27-30)21(19-7-5-6-8-20(19)31-4)29-15-13-28(14-16-29)17-18-9-11-24-12-10-18/h5-12,21H,13-17H2,1-4H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=239.499 kcal/mol

Physical Properties
Molecular Weight: 421.549 g/mol	logS: -2.28914	SlogP: 3.4123	Reactive groups: 0

Topological Properties
Globularity: 0.151335	Sterimol/B1: 2.74606	Sterimol/B2: 4.63934	Sterimol/B3: 5.66076
Sterimol/B4: 5.92866	Sterimol/L: 16.426

Surface and Volume Properties
Accessible surface: 645.713	Positive charged surface: 470.786	Negative charged surface: 144.461	Volume: 409.5
Hydrophobic surface: 563.868	Hydrophilic surface: 81.845

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00381345
ASINEX-ZINC04850207