MMsINC Database Search


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MMsINC code: MMs01767310

Type: Neutral
Formula: C₂₆H₂₅NO₃

SMILES:

O(C(C)C)c1ccc(cc1)C(CCN1C(=O)c2c(cccc2)C1=O)c1ccccc1

InChI:

InChI=1/C26H25NO3/c1-18(2)30-21-14-12-20(13-15-21)22(19-8-4-3-5-9-19)16-17-27-25(28)23-10-6-7-11-24(23)26(27)29/h3-15,18,22H,16-17H2,1-2H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1382 kcal/mol

Physical Properties
Molecular Weight: 399.49 g/mol	logS: -6.31313	SlogP: 5.292	Reactive groups: 0

Topological Properties
Globularity: 0.120779	Sterimol/B1: 2.15134	Sterimol/B2: 3.93116	Sterimol/B3: 5.1764
Sterimol/B4: 10.5566	Sterimol/L: 17.9026

Surface and Volume Properties
Accessible surface: 690.362	Positive charged surface: 410.376	Negative charged surface: 279.985	Volume: 401
Hydrophobic surface: 572.185	Hydrophilic surface: 118.177

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.