MMsINC Database Search


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MMsINC code: MMs00296144

Type: Neutral
Formula: C₂₁H₂₅NO

SMILES:

O=C1C(CC)C(NC(C1CC)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H25NO/c1-3-17-19(15-11-7-5-8-12-15)22-20(18(4-2)21(17)23)16-13-9-6-10-14-16/h5-14,17-20,22H,3-4H2,1-2H3/t17-,18+,19+,20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.424 kcal/mol

Physical Properties
Molecular Weight: 307.437 g/mol	logS: -4.57129	SlogP: 4.8847	Reactive groups: 0

Topological Properties
Globularity: 0.211589	Sterimol/B1: 2.05844	Sterimol/B2: 3.52743	Sterimol/B3: 4.6154
Sterimol/B4: 7.33487	Sterimol/L: 14.0003

Surface and Volume Properties
Accessible surface: 545.762	Positive charged surface: 316.294	Negative charged surface: 229.468	Volume: 321.75
Hydrophobic surface: 473.594	Hydrophilic surface: 72.168

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.