MMsINC Database Search


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MMsINC code: MMs00245039

Type: Neutral
Formula: C₁₉H₂₄N₄O

SMILES:

O=C(Nc1ccccc1CC)C1CCCN(C1)c1nc(ccn1)C

InChI:

InChI=1/C19H24N4O/c1-3-15-7-4-5-9-17(15)22-18(24)16-8-6-12-23(13-16)19-20-11-10-14(2)21-19/h4-5,7,9-11,16H,3,6,8,12-13H2,1-2H3,(H,22,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9699 kcal/mol

Physical Properties
Molecular Weight: 324.428 g/mol	logS: -4.11126	SlogP: 3.20249	Reactive groups: 0

Topological Properties
Globularity: 0.0855983	Sterimol/B1: 2.06879	Sterimol/B2: 2.60898	Sterimol/B3: 5.2203
Sterimol/B4: 8.31289	Sterimol/L: 17.2662

Surface and Volume Properties
Accessible surface: 608.759	Positive charged surface: 432.574	Negative charged surface: 176.185	Volume: 325.75
Hydrophobic surface: 537.698	Hydrophilic surface: 71.061

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.