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MMsINC code: MMs00573276

Type: Neutral
Formula: C₂₇H₂₆N₂O₂

SMILES:

OC(C#CCN1CCN(CC1)C(=O)c1ccccc1)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C27H26N2O2/c30-26(23-11-4-1-5-12-23)29-21-19-28(20-22-29)18-10-17-27(31,24-13-6-2-7-14-24)25-15-8-3-9-16-25/h1-9,11-16,31H,18-22H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.21 kcal/mol

Physical Properties
Molecular Weight: 410.517 g/mol	logS: -5.73325	SlogP: 3.69541	Reactive groups: 0

Topological Properties
Globularity: 0.158494	Sterimol/B1: 3.17976	Sterimol/B2: 3.95887	Sterimol/B3: 6.57963
Sterimol/B4: 7.23125	Sterimol/L: 18.1328

Surface and Volume Properties
Accessible surface: 731.713	Positive charged surface: 454.459	Negative charged surface: 277.253	Volume: 416.75
Hydrophobic surface: 654.631	Hydrophilic surface: 77.082

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules

MMs00573277
CHEMBLOCK-ZINC04721356