MMsINC Database Search


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MMsINC code: MMs02912763

Type: Neutral
Formula: C₁₈H₂₁NO

SMILES:

O=C(NCCCCc1ccccc1)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3758 kcal/mol

Physical Properties
Molecular Weight: 267.372 g/mol	logS: -4.13884	SlogP: 3.36814	Reactive groups: 0

Topological Properties
Globularity: 0.0490865	Sterimol/B1: 2.1766	Sterimol/B2: 3.61791	Sterimol/B3: 3.62048
Sterimol/B4: 4.61046	Sterimol/L: 19.1081

Surface and Volume Properties
Accessible surface: 576.162	Positive charged surface: 368.455	Negative charged surface: 207.707	Volume: 294.25
Hydrophobic surface: 532.399	Hydrophilic surface: 43.763

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.