MMsINC Database Search


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MMsINC code: MMs03650322

Type: Neutral
Formula: C₁₈H₂₁NO

SMILES:

OC(Cc1ccccc1)CN1CCCc2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.592 kcal/mol

Physical Properties
Molecular Weight: 267.372 g/mol	logS: -3.32476	SlogP: 3.04274	Reactive groups: 0

Topological Properties
Globularity: 0.0587561	Sterimol/B1: 3.07292	Sterimol/B2: 3.66546	Sterimol/B3: 4.44893
Sterimol/B4: 5.33045	Sterimol/L: 16.0497

Surface and Volume Properties
Accessible surface: 519.377	Positive charged surface: 332.105	Negative charged surface: 187.272	Volume: 281.625
Hydrophobic surface: 479.328	Hydrophilic surface: 40.049

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