MMsINC Database Search


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MMsINC code: MMs00230485

Type: Neutral
Formula: C₂₁H₂₄N₂O₃

SMILES:

O(C)c1ccc(cc1)CCNC1CC(=O)N(CCc2ccccc2)C1=O

InChI:

InChI=1/C21H24N2O3/c1-26-18-9-7-17(8-10-18)11-13-22-19-15-20(24)23(21(19)25)14-12-16-5-3-2-4-6-16/h2-10,19,22H,11-15H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2285 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -3.55125	SlogP: 2.19744	Reactive groups: 0

Topological Properties
Globularity: 0.0268669	Sterimol/B1: 2.31866	Sterimol/B2: 4.0289	Sterimol/B3: 4.26465
Sterimol/B4: 7.04499	Sterimol/L: 20.7923

Surface and Volume Properties
Accessible surface: 662.116	Positive charged surface: 429.548	Negative charged surface: 232.568	Volume: 354.75
Hydrophobic surface: 569.126	Hydrophilic surface: 92.99

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.