MMsINC Database Search


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MMsINC code: MMs02202050

Type: Neutral
Formula: C₂₆H₂₉NO₂

SMILES:

O(C(=O)c1ccc(cc1)-c1ncc(cc1)CC)c1ccc(cc1)CCCCCC

InChI:

InChI=1/C26H29NO2/c1-3-5-6-7-8-21-9-16-24(17-10-21)29-26(28)23-14-12-22(13-15-23)25-18-11-20(4-2)19-27-25/h9-19H,3-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4375 kcal/mol

Physical Properties
Molecular Weight: 387.523 g/mol	logS: -8.36169	SlogP: 6.65294	Reactive groups: 0

Topological Properties
Globularity: 0.016742	Sterimol/B1: 2.08978	Sterimol/B2: 3.09442	Sterimol/B3: 4.42547
Sterimol/B4: 6.27582	Sterimol/L: 27.0428

Surface and Volume Properties
Accessible surface: 756.241	Positive charged surface: 496.199	Negative charged surface: 254.914	Volume: 410.875
Hydrophobic surface: 663.456	Hydrophilic surface: 92.785

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.