MMsINC Database Search


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MMsINC code: MMs01895500

Type: Neutral
Formula: C₁₈H₂₂N₂O

SMILES:

O=C(Nc1c2CCCc2nc2c1cccc2)CCCCC

InChI:

InChI=1/C18H22N2O/c1-2-3-4-12-17(21)20-18-13-8-5-6-10-15(13)19-16-11-7-9-14(16)18/h5-6,8,10H,2-4,7,9,11-12H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3596 kcal/mol

Physical Properties
Molecular Weight: 282.387 g/mol	logS: -4.50389	SlogP: 4.24224	Reactive groups: 0

Topological Properties
Globularity: 0.04881	Sterimol/B1: 2.90627	Sterimol/B2: 3.54377	Sterimol/B3: 5.85714
Sterimol/B4: 6.11559	Sterimol/L: 16.0692

Surface and Volume Properties
Accessible surface: 559.47	Positive charged surface: 395.036	Negative charged surface: 161.171	Volume: 294.5
Hydrophobic surface: 482.895	Hydrophilic surface: 76.575

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