MMsINC Database Search


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MMsINC code: MMs01944161

Type: Neutral
Formula: C₂₆H₂₇NO₃

SMILES:

O(C)c1cc2c(cc1OC)CCN(C(=O)c1ccccc1Cc1ccccc1)C2C

InChI:

InChI=1/C26H27NO3/c1-18-23-17-25(30-3)24(29-2)16-21(23)13-14-27(18)26(28)22-12-8-7-11-20(22)15-19-9-5-4-6-10-19/h4-12,16-18H,13-15H2,1-3H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.221 kcal/mol

Physical Properties
Molecular Weight: 401.506 g/mol	logS: -5.92114	SlogP: 5.14954	Reactive groups: 0

Topological Properties
Globularity: 0.113216	Sterimol/B1: 2.56393	Sterimol/B2: 4.26894	Sterimol/B3: 4.35995
Sterimol/B4: 8.33849	Sterimol/L: 16.2289

Surface and Volume Properties
Accessible surface: 648.9	Positive charged surface: 444.221	Negative charged surface: 204.679	Volume: 405.625
Hydrophobic surface: 595.754	Hydrophilic surface: 53.146

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.