MMsINC Database Search


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MMsINC code: MMs00804087

Type: Neutral
Formula: C₂₃H₂₅NO₂

SMILES:

O(Cc1ccccc1)c1ccc(cc1)CNC(C(O)c1ccccc1)C

InChI:

InChI=1/C23H25NO2/c1-18(23(25)21-10-6-3-7-11-21)24-16-19-12-14-22(15-13-19)26-17-20-8-4-2-5-9-20/h2-15,18,23-25H,16-17H2,1H3/t18-,23+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.675 kcal/mol

Physical Properties
Molecular Weight: 347.458 g/mol	logS: -4.83623	SlogP: 5.1056	Reactive groups: 0

Topological Properties
Globularity: 0.0538169	Sterimol/B1: 2.20853	Sterimol/B2: 3.59196	Sterimol/B3: 3.81369
Sterimol/B4: 8.87547	Sterimol/L: 18.5658

Surface and Volume Properties
Accessible surface: 661.541	Positive charged surface: 390.265	Negative charged surface: 271.276	Volume: 364.375
Hydrophobic surface: 590.871	Hydrophilic surface: 70.67

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00804088
CHEMBRIDGE-ZINC04857784