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MMsINC code: MMs01168498

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.75 kcal/mol

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

Topological Properties
Globularity: 0.084891	Sterimol/B1: 2.40522	Sterimol/B2: 4.05578	Sterimol/B3: 4.30228
Sterimol/B4: 12.5101	Sterimol/L: 17.133

Surface and Volume Properties
Accessible surface: 726.927	Positive charged surface: 447.78	Negative charged surface: 279.146	Volume: 415.625
Hydrophobic surface: 616.777	Hydrophilic surface: 110.15

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

MMs01168499
COMGENEX-ZINC04918033