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MMsINC code: MMs02324592

Type: Neutral
Formula: C₂₂H₂₅NO₃

SMILES:

O(C(=O)C(O)(c1ccccc1)c1ccccc1)C1CC2N(C1)CCCC2

InChI:

InChI=1/C22H25NO3/c24-21(26-20-15-19-13-7-8-14-23(19)16-20)22(25,17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-6,9-12,19-20,25H,7-8,13-16H2/t19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.788 kcal/mol

Physical Properties
Molecular Weight: 351.446 g/mol	logS: -4.33462	SlogP: 3.404	Reactive groups: 0

Topological Properties
Globularity: 0.0925515	Sterimol/B1: 2.44437	Sterimol/B2: 3.88065	Sterimol/B3: 3.93081
Sterimol/B4: 9.17604	Sterimol/L: 15.4726

Surface and Volume Properties
Accessible surface: 627.701	Positive charged surface: 421.98	Negative charged surface: 205.721	Volume: 351.125
Hydrophobic surface: 586.138	Hydrophilic surface: 41.563

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

MMs02324593
NCID-ZINC01692992