MMsINC Database Search


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MMsINC code: MMs01305609

Type: Neutral
Formula: C₂₅H₂₇NO₂

SMILES:

O(C(c1ccccc1)c1ccccc1)CC(O)CN1CCc2c(C1)cccc2

InChI:

InChI=1/C25H27NO2/c27-24(18-26-16-15-20-9-7-8-14-23(20)17-26)19-28-25(21-10-3-1-4-11-21)22-12-5-2-6-13-22/h1-14,24-25,27H,15-19H2/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.186 kcal/mol

Physical Properties
Molecular Weight: 373.496 g/mol	logS: -4.9161	SlogP: 4.57367	Reactive groups: 0

Topological Properties
Globularity: 0.0709764	Sterimol/B1: 2.40206	Sterimol/B2: 3.90752	Sterimol/B3: 4.30872
Sterimol/B4: 9.20747	Sterimol/L: 17.3566

Surface and Volume Properties
Accessible surface: 695.952	Positive charged surface: 433.002	Negative charged surface: 262.951	Volume: 389.125
Hydrophobic surface: 655.472	Hydrophilic surface: 40.48

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

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

MMs01305610
ENAMINE-ZINC03205146