MMsINC Database Search


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MMsINC code: MMs01791475

Type: Neutral
Formula: C₂₆H₂₉NO₄

SMILES:

O1c2c(C3=C(CCCC3)C1=O)cc1c(OCN(C1)c1ccc(OCCCC)cc1)c2C

InChI:

InChI=1/C26H29NO4/c1-3-4-13-29-20-11-9-19(10-12-20)27-15-18-14-23-21-7-5-6-8-22(21)26(28)31-25(23)17(2)24(18)30-16-27/h9-12,14H,3-8,13,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.357 kcal/mol

Physical Properties
Molecular Weight: 419.521 g/mol	logS: -6.90183	SlogP: 6.04342	Reactive groups: 0

Topological Properties
Globularity: 0.0134649	Sterimol/B1: 2.56987	Sterimol/B2: 3.39289	Sterimol/B3: 3.9426
Sterimol/B4: 7.9756	Sterimol/L: 21.5787

Surface and Volume Properties
Accessible surface: 715.798	Positive charged surface: 504.948	Negative charged surface: 210.85	Volume: 413.125
Hydrophobic surface: 612.467	Hydrophilic surface: 103.331

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.