MMsINC Database Search


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MMsINC code: MMs02345187

Type: Neutral
Formula: C₁₈H₂₁NO

SMILES:

OC(C(N1CCCC1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H21NO/c20-18(16-11-5-2-6-12-16)17(19-13-7-8-14-19)15-9-3-1-4-10-15/h1-6,9-12,17-18,20H,7-8,13-14H2/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7128 kcal/mol

Physical Properties
Molecular Weight: 267.372 g/mol	logS: -3.37407	SlogP: 3.7481	Reactive groups: 0

Topological Properties
Globularity: 0.142251	Sterimol/B1: 2.47704	Sterimol/B2: 3.24427	Sterimol/B3: 3.70278
Sterimol/B4: 7.94007	Sterimol/L: 13.0693

Surface and Volume Properties
Accessible surface: 496.23	Positive charged surface: 338.746	Negative charged surface: 157.484	Volume: 284
Hydrophobic surface: 468.135	Hydrophilic surface: 28.095

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

MMs02345188
NCID-ZINC01720212