MMsINC Database Search


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MMsINC code: MMs01195397

Type: Neutral
Formula: C₂₀H₃₁N₃O₃

SMILES:

O(CCNC(=O)c1cc(NC(=O)CC(C)C)ccc1N1CCCCC1)C

InChI:

InChI=1/C20H31N3O3/c1-15(2)13-19(24)22-16-7-8-18(23-10-5-4-6-11-23)17(14-16)20(25)21-9-12-26-3/h7-8,14-15H,4-6,9-13H2,1-3H3,(H,21,25)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.339 kcal/mol

Physical Properties
Molecular Weight: 361.486 g/mol	logS: -3.79687	SlogP: 3.0377	Reactive groups: 0

Topological Properties
Globularity: 0.0676477	Sterimol/B1: 3.21292	Sterimol/B2: 3.73993	Sterimol/B3: 4.32446
Sterimol/B4: 9.01532	Sterimol/L: 17.5502

Surface and Volume Properties
Accessible surface: 677.098	Positive charged surface: 546.87	Negative charged surface: 130.227	Volume: 370.5
Hydrophobic surface: 565.8	Hydrophilic surface: 111.298

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.