MMsINC Database Search


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MMsINC code: MMs01550450

Type: Neutral
Formula: C₂₁H₂₃N₃O₃

SMILES:

O(C(=O)c1c2CCCCCc2nc2c1cccc2)CC(=O)N(CCC#N)C

InChI:

InChI=1/C21H23N3O3/c1-24(13-7-12-22)19(25)14-27-21(26)20-15-8-3-2-4-10-17(15)23-18-11-6-5-9-16(18)20/h5-6,9,11H,2-4,7-8,10,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.171 kcal/mol

Physical Properties
Molecular Weight: 365.433 g/mol	logS: -4.28505	SlogP: 3.03252	Reactive groups: 0

Topological Properties
Globularity: 0.0850175	Sterimol/B1: 2.28433	Sterimol/B2: 6.26292	Sterimol/B3: 6.3878
Sterimol/B4: 6.43876	Sterimol/L: 16.6274

Surface and Volume Properties
Accessible surface: 648.968	Positive charged surface: 423.735	Negative charged surface: 220.393	Volume: 353.125
Hydrophobic surface: 491.13	Hydrophilic surface: 157.838

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.