MMsINC Database Search


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MMsINC code: MMs02302172

Type: Neutral
Formula: C₂₃H₂₁NO₃

SMILES:

O1CCNC(C1(OC(=O)c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H21NO3/c25-22(19-12-6-2-7-13-19)27-23(20-14-8-3-9-15-20)21(24-16-17-26-23)18-10-4-1-5-11-18/h1-15,21,24H,16-17H2/t21-,23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.172 kcal/mol

Physical Properties
Molecular Weight: 359.425 g/mol	logS: -5.41679	SlogP: 4.4645	Reactive groups: 0

Topological Properties
Globularity: 0.13941	Sterimol/B1: 3.86117	Sterimol/B2: 4.07859	Sterimol/B3: 5.18216
Sterimol/B4: 6.76364	Sterimol/L: 16.5055

Surface and Volume Properties
Accessible surface: 592.126	Positive charged surface: 368.884	Negative charged surface: 223.242	Volume: 352
Hydrophobic surface: 548.221	Hydrophilic surface: 43.905

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: no related molecules available.