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MMsINC code: MMs01168495

Type: Neutral
Formula: C₂₅H₃₀N₂O₂

SMILES:

O(Cc1ccccc1)CC(O)CN(Cc1n(ccc1)Cc1ccccc1)CC=C

InChI:

InChI=1/C25H30N2O2/c1-2-15-26(19-25(28)21-29-20-23-12-7-4-8-13-23)18-24-14-9-16-27(24)17-22-10-5-3-6-11-22/h2-14,16,25,28H,1,15,17-21H2/t25-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.679 kcal/mol

Physical Properties
Molecular Weight: 390.527 g/mol	logS: -3.71861	SlogP: 4.9013	Reactive groups: 0

Topological Properties
Globularity: 0.0845222	Sterimol/B1: 2.097	Sterimol/B2: 3.05736	Sterimol/B3: 5.60209
Sterimol/B4: 9.82924	Sterimol/L: 19.3896

Surface and Volume Properties
Accessible surface: 724.894	Positive charged surface: 438.406	Negative charged surface: 286.488	Volume: 414.75
Hydrophobic surface: 599.104	Hydrophilic surface: 125.79

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

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Ions/Tautomers related molecules

MMs01168496
COMGENEX-ZINC04918027