MMsINC Database Search


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MMsINC code: MMs03159820

Type: Neutral
Formula: C₁₉H₂₈N₂O

SMILES:

O=C(NC1CCCC1)C1CCN(CC1)Cc1ccc(cc1)C

InChI:

InChI=1/C19H28N2O/c1-15-6-8-16(9-7-15)14-21-12-10-17(11-13-21)19(22)20-18-4-2-3-5-18/h6-9,17-18H,2-5,10-14H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8731 kcal/mol

Physical Properties
Molecular Weight: 300.446 g/mol	logS: -3.1676	SlogP: 3.53222	Reactive groups: 0

Topological Properties
Globularity: 0.0560362	Sterimol/B1: 2.38406	Sterimol/B2: 3.05445	Sterimol/B3: 4.10659
Sterimol/B4: 7.6017	Sterimol/L: 17.8846

Surface and Volume Properties
Accessible surface: 601.21	Positive charged surface: 442.422	Negative charged surface: 158.788	Volume: 325.125
Hydrophobic surface: 563.367	Hydrophilic surface: 37.843

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

MMs03159821
PUBCHEM-ZINC04700084