MMsINC Database Search


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MMsINC code: MMs01812851

Type: Neutral
Formula: C₂₀H₂₆N₄O₃

SMILES:

O(C(=O)c1c2nc3c(nc2n(CCCCC)c1N)cccc3)C(COC)C

InChI:

InChI=1/C20H26N4O3/c1-4-5-8-11-24-18(21)16(20(25)27-13(2)12-26-3)17-19(24)23-15-10-7-6-9-14(15)22-17/h6-7,9-10,13H,4-5,8,11-12,21H2,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1799 kcal/mol

Physical Properties
Molecular Weight: 370.453 g/mol	logS: -4.98955	SlogP: 3.815	Reactive groups: 0

Topological Properties
Globularity: 0.138276	Sterimol/B1: 2.24945	Sterimol/B2: 3.74045	Sterimol/B3: 5.50794
Sterimol/B4: 11.3505	Sterimol/L: 16.4525

Surface and Volume Properties
Accessible surface: 693.012	Positive charged surface: 498.288	Negative charged surface: 194.724	Volume: 367.75
Hydrophobic surface: 540.675	Hydrophilic surface: 152.337

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.