MMsINC Database Search


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MMsINC code: MMs01854286

Type: Neutral
Formula: C₂₄H₂₆N₄O

SMILES:

O(CC)c1cc2c3ncnc(N4CCC(CC4)Cc4ccccc4)c3[nH]c2cc1

InChI:

InChI=1/C24H26N4O/c1-2-29-19-8-9-21-20(15-19)22-23(27-21)24(26-16-25-22)28-12-10-18(11-13-28)14-17-6-4-3-5-7-17/h3-9,15-16,18,27H,2,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.002 kcal/mol

Physical Properties
Molecular Weight: 386.499 g/mol	logS: -5.78091	SlogP: 4.96887	Reactive groups: 0

Topological Properties
Globularity: 0.0333068	Sterimol/B1: 3.43144	Sterimol/B2: 3.83014	Sterimol/B3: 4.32797
Sterimol/B4: 7.77376	Sterimol/L: 20.1591

Surface and Volume Properties
Accessible surface: 683.695	Positive charged surface: 468.582	Negative charged surface: 209.172	Volume: 387
Hydrophobic surface: 566.277	Hydrophilic surface: 117.418

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.