MMsINC Database Search


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MMsINC code: MMs02005357

Type: Neutral
Formula: C₂₃H₂₆N₂O₂

SMILES:

O=C1CCCc2c1n(c1c2cc(cc1)C)CC(O)CNc1ccc(cc1)C

InChI:

InChI=1/C23H26N2O2/c1-15-6-9-17(10-7-15)24-13-18(26)14-25-21-11-8-16(2)12-20(21)19-4-3-5-22(27)23(19)25/h6-12,18,24,26H,3-5,13-14H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8059 kcal/mol

Physical Properties
Molecular Weight: 362.473 g/mol	logS: -4.63028	SlogP: 4.51651	Reactive groups: 0

Topological Properties
Globularity: 0.0464327	Sterimol/B1: 3.35203	Sterimol/B2: 4.20266	Sterimol/B3: 5.84472
Sterimol/B4: 6.56027	Sterimol/L: 18.1867

Surface and Volume Properties
Accessible surface: 655.311	Positive charged surface: 422.581	Negative charged surface: 227.438	Volume: 370
Hydrophobic surface: 585.534	Hydrophilic surface: 69.777

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.