MMsINC Database Search


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MMsINC code: MMs00666829

Type: Neutral
Formula: C₂₃H₂₁NO

SMILES:

O=C(Nc1c2CCCCc2ccc1)c1ccccc1-c1ccccc1

InChI:

InChI=1/C23H21NO/c25-23(24-22-16-8-12-18-11-4-5-14-20(18)22)21-15-7-6-13-19(21)17-9-2-1-3-10-17/h1-3,6-10,12-13,15-16H,4-5,11,14H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.461 kcal/mol

Physical Properties
Molecular Weight: 327.427 g/mol	logS: -7.34404	SlogP: 5.48464	Reactive groups: 0

Topological Properties
Globularity: 0.0641543	Sterimol/B1: 2.51246	Sterimol/B2: 3.09994	Sterimol/B3: 4.06465
Sterimol/B4: 9.20899	Sterimol/L: 15.0374

Surface and Volume Properties
Accessible surface: 592.07	Positive charged surface: 366.59	Negative charged surface: 223.699	Volume: 334.875
Hydrophobic surface: 584.172	Hydrophilic surface: 7.898

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.