MMsINC Database Search


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MMsINC code: MMs02302163

Type: Neutral
Formula: C₂₀H₂₅NO₂

SMILES:

O1CCN(CC1)C(C(O)(CC)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H25NO2/c1-2-20(22,18-11-7-4-8-12-18)19(17-9-5-3-6-10-17)21-13-15-23-16-14-21/h3-12,19,22H,2,13-16H2,1H3/t19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=195.407 kcal/mol

Physical Properties
Molecular Weight: 311.425 g/mol	logS: -3.64215	SlogP: 3.7647	Reactive groups: 0

Topological Properties
Globularity: 0.592163	Sterimol/B1: 2.46084	Sterimol/B2: 3.62888	Sterimol/B3: 6.19283
Sterimol/B4: 7.10801	Sterimol/L: 11.638

Surface and Volume Properties
Accessible surface: 516.799	Positive charged surface: 354.798	Negative charged surface: 162.001	Volume: 317
Hydrophobic surface: 463.677	Hydrophilic surface: 53.122

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs02302164
NCID-ZINC01666026