MMsINC Database Search


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MMsINC code: MMs02893316

Type: Neutral
Formula: C₂₉H₂₅NO₂

SMILES:

O(Cc1ccccc1)c1ccc(cc1)-c1[nH]c2c(cc(OCc3ccccc3)cc2)c1C

InChI:

InChI=1/C29H25NO2/c1-21-27-18-26(32-20-23-10-6-3-7-11-23)16-17-28(27)30-29(21)24-12-14-25(15-13-24)31-19-22-8-4-2-5-9-22/h2-18,30H,19-20H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.344 kcal/mol

Physical Properties
Molecular Weight: 419.524 g/mol	logS: -7.86699	SlogP: 7.83412	Reactive groups: 0

Topological Properties
Globularity: 0.0218454	Sterimol/B1: 2.11372	Sterimol/B2: 3.20364	Sterimol/B3: 4.05775
Sterimol/B4: 6.71794	Sterimol/L: 25.9816

Surface and Volume Properties
Accessible surface: 767.179	Positive charged surface: 432.151	Negative charged surface: 329.626	Volume: 428.5
Hydrophobic surface: 726.976	Hydrophilic surface: 40.203

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.