MMsINC Database Search


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MMsINC code: MMs01194840

Type: Neutral
Formula: C₁₉H₂₇N₃O

SMILES:

O=C(N(Cc1nccn1Cc1c(cc(cc1C)C)C)C(C)C)C

InChI:

InChI=1/C19H27N3O/c1-13(2)22(17(6)23)12-19-20-7-8-21(19)11-18-15(4)9-14(3)10-16(18)5/h7-10,13H,11-12H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.498 kcal/mol

Physical Properties
Molecular Weight: 313.445 g/mol	logS: -3.60651	SlogP: 4.14636	Reactive groups: 0

Topological Properties
Globularity: 0.137384	Sterimol/B1: 3.95876	Sterimol/B2: 4.29543	Sterimol/B3: 4.36578
Sterimol/B4: 5.08695	Sterimol/L: 15.1382

Surface and Volume Properties
Accessible surface: 558.834	Positive charged surface: 384.66	Negative charged surface: 174.174	Volume: 336.125
Hydrophobic surface: 479.773	Hydrophilic surface: 79.061

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.