MMsINC Database Search


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MMsINC code: MMs02809956

Type: Neutral
Formula: C₁₈H₂₁NO

SMILES:

O=C(NCCC(c1ccccc1)c1ccccc1)CC

InChI:

InChI=1/C18H21NO/c1-2-18(20)19-14-13-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,2,13-14H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2449 kcal/mol

Physical Properties
Molecular Weight: 267.372 g/mol	logS: -3.64584	SlogP: 3.7348	Reactive groups: 0

Topological Properties
Globularity: 0.127832	Sterimol/B1: 3.78609	Sterimol/B2: 3.87433	Sterimol/B3: 4.08286
Sterimol/B4: 6.85103	Sterimol/L: 15.6798

Surface and Volume Properties
Accessible surface: 552.362	Positive charged surface: 346.772	Negative charged surface: 205.591	Volume: 287.75
Hydrophobic surface: 481.338	Hydrophilic surface: 71.024

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.