MMsINC Database Search


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MMsINC code: MMs00767107

Type: Neutral
Formula: C₁₉H₂₉N₃O

SMILES:

O=C(NC1CCCCC1)N1CCN(CC1)CCc1ccccc1

InChI:

InChI=1/C19H29N3O/c23-19(20-18-9-5-2-6-10-18)22-15-13-21(14-16-22)12-11-17-7-3-1-4-8-17/h1,3-4,7-8,18H,2,5-6,9-16H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3458 kcal/mol

Physical Properties
Molecular Weight: 315.461 g/mol	logS: -2.84558	SlogP: 2.88897	Reactive groups: 0

Topological Properties
Globularity: 0.0513603	Sterimol/B1: 3.34694	Sterimol/B2: 3.42284	Sterimol/B3: 4.13683
Sterimol/B4: 6.32796	Sterimol/L: 19.2237

Surface and Volume Properties
Accessible surface: 615.289	Positive charged surface: 462.451	Negative charged surface: 152.838	Volume: 334.625
Hydrophobic surface: 580.874	Hydrophilic surface: 34.415

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

MMs00767108
CHEMBRIDGE-ZINC04271659