MMsINC Database Search


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MMsINC code: MMs02254696

Type: Neutral
Formula: C₁₈H₂₁NO

SMILES:

OC1CCCCC1(Nc1ccccc1)c1ccccc1

InChI:

InChI=1/C18H21NO/c20-17-13-7-8-14-18(17,15-9-3-1-4-10-15)19-16-11-5-2-6-12-16/h1-6,9-12,17,19-20H,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)=112.198 kcal/mol

Physical Properties
Molecular Weight: 267.372 g/mol	logS: -3.70262	SlogP: 4.2404	Reactive groups: 0

Topological Properties
Globularity: 0.26899	Sterimol/B1: 2.43085	Sterimol/B2: 3.23586	Sterimol/B3: 3.9792
Sterimol/B4: 8.75842	Sterimol/L: 11.5798

Surface and Volume Properties
Accessible surface: 484.582	Positive charged surface: 317.348	Negative charged surface: 167.234	Volume: 278
Hydrophobic surface: 444.932	Hydrophilic surface: 39.65

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: no related molecules available.