MMsINC Database Search


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MMsINC code: MMs00245813

Type: Neutral
Formula: C₂₁H₂₃N₃O₃

SMILES:

O(C)c1ccc(cc1)CCN(CC=1NC(=O)c2c(N=1)cccc2)C(=O)CC

InChI:

InChI=1/C21H23N3O3/c1-3-20(25)24(13-12-15-8-10-16(27-2)11-9-15)14-19-22-18-7-5-4-6-17(18)21(26)23-19/h4-11H,3,12-14H2,1-2H3,(H,22,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5228 kcal/mol

Physical Properties
Molecular Weight: 365.433 g/mol	logS: -4.34691	SlogP: 2.94987	Reactive groups: 0

Topological Properties
Globularity: 0.129331	Sterimol/B1: 2.20983	Sterimol/B2: 3.79289	Sterimol/B3: 5.41769
Sterimol/B4: 9.86034	Sterimol/L: 16.7148

Surface and Volume Properties
Accessible surface: 655.43	Positive charged surface: 430.343	Negative charged surface: 225.087	Volume: 358.25
Hydrophobic surface: 522.71	Hydrophilic surface: 132.72

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.