MMsINC Database Search


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MMsINC code: MMs02488614

Type: Neutral
Formula: C₂₂H₂₅NO₃

SMILES:

OC(=O)C1N(C(=O)C(C)(C)C)C(c2c(C1)cccc2)Cc1ccccc1

InChI:

InChI=1/C22H25NO3/c1-22(2,3)21(26)23-18(13-15-9-5-4-6-10-15)17-12-8-7-11-16(17)14-19(23)20(24)25/h4-12,18-19H,13-14H2,1-3H3,(H,24,25)/t18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=757.484 kcal/mol

Physical Properties
Molecular Weight: 351.446 g/mol	logS: -4.04677	SlogP: 3.94984	Reactive groups: 0

Topological Properties
Globularity: 0.265953	Sterimol/B1: 2.68636	Sterimol/B2: 5.24025	Sterimol/B3: 5.95911
Sterimol/B4: 6.06649	Sterimol/L: 14.0849

Surface and Volume Properties
Accessible surface: 536.532	Positive charged surface: 333.946	Negative charged surface: 202.586	Volume: 336
Hydrophobic surface: 423.173	Hydrophilic surface: 113.359

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.