MMsINC Database Search


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MMsINC code: MMs01059488

Type: Neutral
Formula: C₂₁H₂₃N₃O₃

SMILES:

O(CC)c1cc2c(N(c3ncccc3C2=O)CC(=O)NC2CCCC2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8588 kcal/mol

Physical Properties
Molecular Weight: 365.433 g/mol	logS: -4.12266	SlogP: 3.2216	Reactive groups: 0

Topological Properties
Globularity: 0.0438581	Sterimol/B1: 2.55959	Sterimol/B2: 3.12979	Sterimol/B3: 3.66661
Sterimol/B4: 11.8597	Sterimol/L: 15.9339

Surface and Volume Properties
Accessible surface: 638.255	Positive charged surface: 452.324	Negative charged surface: 185.932	Volume: 354.125
Hydrophobic surface: 527.471	Hydrophilic surface: 110.784

Pharmacophoric Properties
Hydrogen bond donors: 1	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.