MMsINC Database Search


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MMsINC code: MMs03151597

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

OC1N(C2CCCc3c2cccc3)C(=O)C2=C1CCCC2

InChI:

InChI=1/C18H21NO2/c20-17-14-9-3-4-10-15(14)18(21)19(17)16-11-5-7-12-6-1-2-8-13(12)16/h1-2,6,8,16-17,20H,3-5,7,9-11H2/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.0259 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -3.62103	SlogP: 3.19067	Reactive groups: 0

Topological Properties
Globularity: 0.141699	Sterimol/B1: 2.40179	Sterimol/B2: 3.18405	Sterimol/B3: 4.40957
Sterimol/B4: 7.11139	Sterimol/L: 13.8236

Surface and Volume Properties
Accessible surface: 509.169	Positive charged surface: 349.056	Negative charged surface: 160.114	Volume: 282.625
Hydrophobic surface: 445.468	Hydrophilic surface: 63.701

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.