MMsINC Database Search


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MMsINC code: MMs01796330

Type: Neutral
Formula: C₂₀H₂₅N₃O₃

SMILES:

O(C(=O)C1N(Cc2[nH]c3c(c2C1)cccc3)C(=O)CN1CCCCC1)C

InChI:

InChI=1/C20H25N3O3/c1-26-20(25)18-11-15-14-7-3-4-8-16(14)21-17(15)12-23(18)19(24)13-22-9-5-2-6-10-22/h3-4,7-8,18,21H,2,5-6,9-13H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.248 kcal/mol

Physical Properties
Molecular Weight: 355.438 g/mol	logS: -3.11192	SlogP: 2.34647	Reactive groups: 0

Topological Properties
Globularity: 0.0596433	Sterimol/B1: 2.11042	Sterimol/B2: 3.77267	Sterimol/B3: 3.82116
Sterimol/B4: 9.15548	Sterimol/L: 17.3946

Surface and Volume Properties
Accessible surface: 609.341	Positive charged surface: 461.884	Negative charged surface: 142.015	Volume: 344.75
Hydrophobic surface: 534.008	Hydrophilic surface: 75.333

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01796331
IBS-ZINC02153384