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MMsINC code: MMs01919273

Type: Neutral
Formula: C₂₈H₃₀N₂O

SMILES:

O(Cc1ccccc1)CC#CCN1CCN(CC1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C28H30N2O/c1-4-12-25(13-5-1)24-31-23-11-10-18-29-19-21-30(22-20-29)28(26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-9,12-17,28H,18-24H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.025 kcal/mol

Physical Properties
Molecular Weight: 410.561 g/mol	logS: -5.90974	SlogP: 4.97571	Reactive groups: 0

Topological Properties
Globularity: 0.129625	Sterimol/B1: 2.71947	Sterimol/B2: 5.41467	Sterimol/B3: 6.14301
Sterimol/B4: 7.42839	Sterimol/L: 19.4897

Surface and Volume Properties
Accessible surface: 774.646	Positive charged surface: 508.382	Negative charged surface: 266.264	Volume: 439.875
Hydrophobic surface: 709.103	Hydrophilic surface: 65.543

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs01919274
IBS-ZINC05053470