MMsINC Database Search


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MMsINC code: MMs01052267

Type: Neutral
Formula: C₁₉H₂₉N₃O

SMILES:

O=C(Nc1ccc(cc1)C)N1CCC(CC1)CN1CCCCC1

InChI:

InChI=1/C19H29N3O/c1-16-5-7-18(8-6-16)20-19(23)22-13-9-17(10-14-22)15-21-11-3-2-4-12-21/h5-8,17H,2-4,9-15H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9778 kcal/mol

Physical Properties
Molecular Weight: 315.461 g/mol	logS: -3.07687	SlogP: 3.72482	Reactive groups: 0

Topological Properties
Globularity: 0.0450995	Sterimol/B1: 3.3679	Sterimol/B2: 3.42801	Sterimol/B3: 4.21847
Sterimol/B4: 5.58622	Sterimol/L: 18.9254

Surface and Volume Properties
Accessible surface: 609.801	Positive charged surface: 461.621	Negative charged surface: 148.181	Volume: 334.25
Hydrophobic surface: 575.512	Hydrophilic surface: 34.289

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

MMs01052268
CHEMDIV-ZINC06877155