MMsINC Database Search


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MMsINC code: MMs00808055

Type: Neutral
Formula: C₂₁H₂₅NO₂

SMILES:

O(C(=O)C(C)(c1ccccc1)c1ccccc1)C1CCCN(C1)C

InChI:

InChI=1/C21H25NO2/c1-21(17-10-5-3-6-11-17,18-12-7-4-8-13-18)20(23)24-19-14-9-15-22(2)16-19/h3-8,10-13,19H,9,14-16H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.578 kcal/mol

Physical Properties
Molecular Weight: 323.436 g/mol	logS: -4.12258	SlogP: 3.63	Reactive groups: 0

Topological Properties
Globularity: 0.205121	Sterimol/B1: 2.09642	Sterimol/B2: 4.03182	Sterimol/B3: 7.0155
Sterimol/B4: 7.06225	Sterimol/L: 14.2048

Surface and Volume Properties
Accessible surface: 584.382	Positive charged surface: 402.777	Negative charged surface: 181.605	Volume: 336.375
Hydrophobic surface: 550.362	Hydrophilic surface: 34.02

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs00808056
CHEMBRIDGE-ZINC04872507