MMsINC Database Search


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MMsINC code: MMs00806043

Type: Neutral
Formula: C₂₅H₂₆N₂O₂

SMILES:

O1CCN(CC1)Cc1ccc(cc1)C(=O)NC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H26N2O2/c28-25(23-13-11-20(12-14-23)19-27-15-17-29-18-16-27)26-24(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,24H,15-19H2,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.225 kcal/mol

Physical Properties
Molecular Weight: 386.495 g/mol	logS: -5.22974	SlogP: 4.4001	Reactive groups: 0

Topological Properties
Globularity: 0.103652	Sterimol/B1: 2.20974	Sterimol/B2: 3.17091	Sterimol/B3: 5.99213
Sterimol/B4: 9.23996	Sterimol/L: 18.41

Surface and Volume Properties
Accessible surface: 693.33	Positive charged surface: 442.373	Negative charged surface: 250.957	Volume: 394
Hydrophobic surface: 641.498	Hydrophilic surface: 51.832

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

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

MMs00806044
CHEMBRIDGE-ZINC04867789