MMsINC Database Search


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MMsINC code: MMs00990456

Type: Neutral
Formula: C₂₉H₂₈N₂O

SMILES:

O1c2c(C=CC1(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1)c1c(cc2)cccc1

InChI:

InChI=1/C29H28N2O/c1-30(2)24-14-10-22(11-15-24)29(23-12-16-25(17-13-23)31(3)4)20-19-27-26-8-6-5-7-21(26)9-18-28(27)32-29/h5-20H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=182.901 kcal/mol

Physical Properties
Molecular Weight: 420.556 g/mol	logS: -7.33198	SlogP: 6.6327	Reactive groups: 0

Topological Properties
Globularity: 0.150229	Sterimol/B1: 2.88537	Sterimol/B2: 2.99761	Sterimol/B3: 5.59005
Sterimol/B4: 10.0424	Sterimol/L: 17.8868

Surface and Volume Properties
Accessible surface: 720.369	Positive charged surface: 507.38	Negative charged surface: 202.184	Volume: 432.5
Hydrophobic surface: 714.29	Hydrophilic surface: 6.0790000000001

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.