MMsINC Database Search


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MMsINC code: MMs02303612

Type: Neutral
Formula: C₁₈H₂₁NO

SMILES:

O1CCN(CC1)C(Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C18H21NO/c1-3-7-16(8-4-1)15-18(17-9-5-2-6-10-17)19-11-13-20-14-12-19/h1-10,18H,11-15H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.302 kcal/mol

Physical Properties
Molecular Weight: 267.372 g/mol	logS: -3.37718	SlogP: 3.39807	Reactive groups: 0

Topological Properties
Globularity: 0.214296	Sterimol/B1: 3.6267	Sterimol/B2: 3.7633	Sterimol/B3: 4.01495
Sterimol/B4: 6.10064	Sterimol/L: 14.1905

Surface and Volume Properties
Accessible surface: 502.239	Positive charged surface: 337.141	Negative charged surface: 165.098	Volume: 281.25
Hydrophobic surface: 488.826	Hydrophilic surface: 13.413

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

MMs02303613
NCID-ZINC01667446