MMsINC Database Search


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MMsINC code: MMs01059947

Type: Neutral
Formula: C₁₉H₂₆N₂O

SMILES:

O=C(NC1CCCCC1)c1cc2c(n(CC)c(C)c2C)cc1

InChI:

InChI=1/C19H26N2O/c1-4-21-14(3)13(2)17-12-15(10-11-18(17)21)19(22)20-16-8-6-5-7-9-16/h10-12,16H,4-9H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9949 kcal/mol

Physical Properties
Molecular Weight: 298.43 g/mol	logS: -3.98713	SlogP: 4.60694	Reactive groups: 0

Topological Properties
Globularity: 0.0337591	Sterimol/B1: 2.38788	Sterimol/B2: 2.62982	Sterimol/B3: 3.81712
Sterimol/B4: 7.59168	Sterimol/L: 17.2443

Surface and Volume Properties
Accessible surface: 578.758	Positive charged surface: 395.774	Negative charged surface: 177.764	Volume: 319.375
Hydrophobic surface: 515.753	Hydrophilic surface: 63.005

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.