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MMsINC code: MMs01424499

Type: Neutral
Formula: C₁₉H₂₈N₂O

SMILES:

O=C(NCC1CCCCC1)C(N1CCc2c(C1)cccc2)C

InChI:

InChI=1/C19H28N2O/c1-15(19(22)20-13-16-7-3-2-4-8-16)21-12-11-17-9-5-6-10-18(17)14-21/h5-6,9-10,15-16H,2-4,7-8,11-14H2,1H3,(H,20,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5729 kcal/mol

Physical Properties
Molecular Weight: 300.446 g/mol	logS: -4.11435	SlogP: 3.39607	Reactive groups: 0

Topological Properties
Globularity: 0.0578067	Sterimol/B1: 2.44366	Sterimol/B2: 2.58013	Sterimol/B3: 4.86192
Sterimol/B4: 6.45931	Sterimol/L: 18.093

Surface and Volume Properties
Accessible surface: 574.644	Positive charged surface: 419.735	Negative charged surface: 154.908	Volume: 319.75
Hydrophobic surface: 519.902	Hydrophilic surface: 54.742

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01424500
ENAMINE-ZINC03408996