MMsINC Database Search


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MMsINC code: MMs01172644

Type: Neutral
Formula: C₁₉H₂₉N₃O

SMILES:

O=C(NC1CCCCC1)NC1CCN(CC1)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.41436 kcal/mol

Physical Properties
Molecular Weight: 315.461 g/mol	logS: -3.29364	SlogP: 3.5493	Reactive groups: 1

Topological Properties
Globularity: 0.0437247	Sterimol/B1: 2.4698	Sterimol/B2: 3.11627	Sterimol/B3: 4.04962
Sterimol/B4: 7.28169	Sterimol/L: 18.0637

Surface and Volume Properties
Accessible surface: 615.39	Positive charged surface: 465.127	Negative charged surface: 150.264	Volume: 335.875
Hydrophobic surface: 553.501	Hydrophilic surface: 61.889

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01172645
COMGENEX-ZINC05073239