MMsINC Database Search


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MMsINC code: MMs03351121

Type: Neutral
Formula: C₂₁H₂₃N₃O₃

SMILES:

OC=1N(c2c(cccc2)C(=O)C=1C(=O)Nc1ncccc1C)CCCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7256 kcal/mol

Physical Properties
Molecular Weight: 365.433 g/mol	logS: -4.78093	SlogP: 3.99122	Reactive groups: 1

Topological Properties
Globularity: 0.0813814	Sterimol/B1: 2.15826	Sterimol/B2: 3.83387	Sterimol/B3: 4.14104
Sterimol/B4: 10.8607	Sterimol/L: 16.8635

Surface and Volume Properties
Accessible surface: 650.124	Positive charged surface: 423.23	Negative charged surface: 226.894	Volume: 355.625
Hydrophobic surface: 515.881	Hydrophilic surface: 134.243

Pharmacophoric Properties
Hydrogen bond donors: 3	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.