MMsINC Database Search


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MMsINC code: MMs00620559

Type: Neutral
Formula: C₁₈H₂₁NO

SMILES:

O=C(NC1CCCCCC1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C18H21NO/c20-18(19-17-9-3-1-2-4-10-17)16-12-11-14-7-5-6-8-15(14)13-16/h5-8,11-13,17H,1-4,9-10H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5644 kcal/mol

Physical Properties
Molecular Weight: 267.372 g/mol	logS: -5.39525	SlogP: 4.2924	Reactive groups: 0

Topological Properties
Globularity: 0.0383667	Sterimol/B1: 3.32623	Sterimol/B2: 3.49464	Sterimol/B3: 4.02293
Sterimol/B4: 4.18867	Sterimol/L: 16.8487

Surface and Volume Properties
Accessible surface: 518.81	Positive charged surface: 321.445	Negative charged surface: 186.294	Volume: 280.75
Hydrophobic surface: 486.913	Hydrophilic surface: 31.897

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.