MMsINC Database Search


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MMsINC code: MMs03175286

Type: Neutral
Formula: C₂₁H₁₉NO

SMILES:

OC(C1CC1c1ccncc1)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H19NO/c23-21(17-7-3-1-4-8-17,18-9-5-2-6-10-18)20-15-19(20)16-11-13-22-14-12-16/h1-14,19-20,23H,15H2/t19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.599 kcal/mol

Physical Properties
Molecular Weight: 301.389 g/mol	logS: -3.79653	SlogP: 4.4327	Reactive groups: 0

Topological Properties
Globularity: 0.332658	Sterimol/B1: 2.53383	Sterimol/B2: 3.81593	Sterimol/B3: 4.90378
Sterimol/B4: 8.55334	Sterimol/L: 12.2943

Surface and Volume Properties
Accessible surface: 528.196	Positive charged surface: 334.206	Negative charged surface: 193.989	Volume: 310.75
Hydrophobic surface: 499.726	Hydrophilic surface: 28.47

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.