MMsINC Database Search


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MMsINC code: MMs02302161

Type: Neutral
Formula: C₂₀H₂₅NO

SMILES:

OC(C(N1CCC(CC1)C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H25NO/c1-16-12-14-21(15-13-16)19(17-8-4-2-5-9-17)20(22)18-10-6-3-7-11-18/h2-11,16,19-20,22H,12-15H2,1H3/t19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4253 kcal/mol

Physical Properties
Molecular Weight: 295.426 g/mol	logS: -4.09106	SlogP: 4.3842	Reactive groups: 0

Topological Properties
Globularity: 0.0982387	Sterimol/B1: 3.44441	Sterimol/B2: 3.81017	Sterimol/B3: 4.72208
Sterimol/B4: 6.35446	Sterimol/L: 15.067

Surface and Volume Properties
Accessible surface: 537.598	Positive charged surface: 364.631	Negative charged surface: 172.967	Volume: 314.25
Hydrophobic surface: 489.287	Hydrophilic surface: 48.311

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

MMs02302162
NCID-ZINC01666025