MMsINC Database Search


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MMsINC code: MMs00625678

Type: Neutral
Formula: C₂₀H₂₅NO₃

SMILES:

O(Cc1ccc(cc1)C(=O)N(CC)CC)c1ccc(OCC)cc1

InChI:

InChI=1/C20H25NO3/c1-4-21(5-2)20(22)17-9-7-16(8-10-17)15-24-19-13-11-18(12-14-19)23-6-3/h7-14H,4-6,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.89 kcal/mol

Physical Properties
Molecular Weight: 327.424 g/mol	logS: -4.27531	SlogP: 4.4127	Reactive groups: 0

Topological Properties
Globularity: 0.0397836	Sterimol/B1: 2.63071	Sterimol/B2: 3.84622	Sterimol/B3: 4.68552
Sterimol/B4: 4.88491	Sterimol/L: 21.2596

Surface and Volume Properties
Accessible surface: 637.324	Positive charged surface: 420.608	Negative charged surface: 216.715	Volume: 339.75
Hydrophobic surface: 528.21	Hydrophilic surface: 109.114

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.