MMsINC Database Search


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MMsINC code: MMs00701438

Type: Neutral
Formula: C₂₁H₂₅NO₄

SMILES:

O(C(=O)C(C(Nc1cc(ccc1)C)c1ccccc1)C(OCC)=O)CC

InChI:

InChI=1/C21H25NO4/c1-4-25-20(23)18(21(24)26-5-2)19(16-11-7-6-8-12-16)22-17-13-9-10-15(3)14-17/h6-14,18-19,22H,4-5H2,1-3H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4524 kcal/mol

Physical Properties
Molecular Weight: 355.434 g/mol	logS: -4.6504	SlogP: 3.98612	Reactive groups: 0

Topological Properties
Globularity: 0.11	Sterimol/B1: 2.53512	Sterimol/B2: 3.94436	Sterimol/B3: 4.77286
Sterimol/B4: 11.2424	Sterimol/L: 16.1581

Surface and Volume Properties
Accessible surface: 655.855	Positive charged surface: 433.38	Negative charged surface: 222.475	Volume: 359.75
Hydrophobic surface: 566.851	Hydrophilic surface: 89.004

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.