MMsINC Database Search


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MMsINC code: MMs02387171

Type: Neutral
Formula: C₁₉H₂₈N₂O₂

SMILES:

OC1(CCN(CC1CCC(=O)N1CCCC1)C)c1ccccc1

InChI:

InChI=1/C19H28N2O2/c1-20-14-11-19(23,16-7-3-2-4-8-16)17(15-20)9-10-18(22)21-12-5-6-13-21/h2-4,7-8,17,23H,5-6,9-15H2,1H3/t17-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0655 kcal/mol

Physical Properties
Molecular Weight: 316.445 g/mol	logS: -2.18338	SlogP: 2.54	Reactive groups: 0

Topological Properties
Globularity: 0.119011	Sterimol/B1: 2.03391	Sterimol/B2: 3.10651	Sterimol/B3: 3.99054
Sterimol/B4: 10.4593	Sterimol/L: 14.0179

Surface and Volume Properties
Accessible surface: 578.16	Positive charged surface: 452.345	Negative charged surface: 125.815	Volume: 329.5
Hydrophobic surface: 518.42	Hydrophilic surface: 59.74

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs02387172
NCID-ZINC04429005