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MMsINC code: MMs03019336

Type: Neutral
Formula: C₂₃H₂₇NO₃

SMILES:

O(C(=O)C(CO)(c1ccccc1)c1ccccc1)C1CC2N(C(C1)CC2)C

InChI:

InChI=1/C23H27NO3/c1-24-19-12-13-20(24)15-21(14-19)27-22(26)23(16-25,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,19-21,25H,12-16H2,1H3/t19-,20+,21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.152 kcal/mol

Physical Properties
Molecular Weight: 365.473 g/mol	logS: -4.14521	SlogP: 3.1334	Reactive groups: 0

Topological Properties
Globularity: 0.158551	Sterimol/B1: 4.53803	Sterimol/B2: 4.95086	Sterimol/B3: 5.33649
Sterimol/B4: 5.87191	Sterimol/L: 15.0827

Surface and Volume Properties
Accessible surface: 613.429	Positive charged surface: 423.99	Negative charged surface: 189.439	Volume: 366.5
Hydrophobic surface: 558.087	Hydrophilic surface: 55.342

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03019337
PUBCHEM-ZINC03602542