MMsINC Database Search


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MMsINC code: MMs03211464

Type: Neutral
Formula: C₂₆H₂₅NO₂

SMILES:

O1C=C2C(C=C3C(=C2)C=CC=C3)=C(C)C12Oc1cc(N(CC)CC)ccc1C=C2

InChI:

InChI=1/C26H25NO2/c1-4-27(5-2)23-11-10-19-12-13-26(29-25(19)16-23)18(3)24-15-21-9-7-6-8-20(21)14-22(24)17-28-26/h6-17H,4-5H2,1-3H3/t26-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.233 kcal/mol

Physical Properties
Molecular Weight: 383.491 g/mol	logS: -6.02563	SlogP: 5.8577	Reactive groups: 0

Topological Properties
Globularity: 0.178952	Sterimol/B1: 2.4288	Sterimol/B2: 2.90761	Sterimol/B3: 6.66757
Sterimol/B4: 7.99472	Sterimol/L: 15.6311

Surface and Volume Properties
Accessible surface: 649.602	Positive charged surface: 384.381	Negative charged surface: 247.506	Volume: 390
Hydrophobic surface: 563.802	Hydrophilic surface: 85.8

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

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Ions/Tautomers related molecules: no related molecules available.