MMsINC Database Search


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MMsINC code: MMs01184486

Type: Neutral
Formula: C₁₉H₂₇N₃O

SMILES:

O=C(N(Cc1nccn1Cc1ccccc1C)CC(C)C)CC

InChI:

InChI=1/C19H27N3O/c1-5-19(23)22(12-15(2)3)14-18-20-10-11-21(18)13-17-9-7-6-8-16(17)4/h6-11,15H,5,12-14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5222 kcal/mol

Physical Properties
Molecular Weight: 313.445 g/mol	logS: -2.93677	SlogP: 4.16722	Reactive groups: 0

Topological Properties
Globularity: 0.133382	Sterimol/B1: 2.99159	Sterimol/B2: 4.29037	Sterimol/B3: 4.44763
Sterimol/B4: 7.05938	Sterimol/L: 15.1951

Surface and Volume Properties
Accessible surface: 573.828	Positive charged surface: 387.568	Negative charged surface: 186.26	Volume: 336.25
Hydrophobic surface: 462.024	Hydrophilic surface: 111.804

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.