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MMsINC code: MMs00779559

Type: Neutral
Formula: C₂₇H₃₀N₂O₂

SMILES:

O(CC)c1ccc(cc1)CN1CCN(CC1)C(=O)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C27H30N2O2/c1-2-31-25-15-13-22(14-16-25)21-28-17-19-29(20-18-28)27(30)26(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-16,26H,2,17-21H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.614 kcal/mol

Physical Properties
Molecular Weight: 414.549 g/mol	logS: -5.32117	SlogP: 4.828	Reactive groups: 0

Topological Properties
Globularity: 0.109426	Sterimol/B1: 3.305	Sterimol/B2: 3.76625	Sterimol/B3: 6.5827
Sterimol/B4: 7.86357	Sterimol/L: 20.3446

Surface and Volume Properties
Accessible surface: 725.821	Positive charged surface: 489.041	Negative charged surface: 236.78	Volume: 425.5
Hydrophobic surface: 668.41	Hydrophilic surface: 57.411

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: 1

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Ions/Tautomers related molecules

MMs00779560
CHEMBRIDGE-ZINC04715662