MMsINC Database Search


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MMsINC code: MMs00414886

Type: Neutral
Formula: C₁₉H₂₄N₄O₂

SMILES:

O(C)c1cc(ccc1)CNC(=O)C1CCN(CC1)c1nc(ccn1)C

InChI:

InChI=1/C19H24N4O2/c1-14-6-9-20-19(22-14)23-10-7-16(8-11-23)18(24)21-13-15-4-3-5-17(12-15)25-2/h3-6,9,12,16H,7-8,10-11,13H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9378 kcal/mol

Physical Properties
Molecular Weight: 340.427 g/mol	logS: -3.42999	SlogP: 2.59282	Reactive groups: 0

Topological Properties
Globularity: 0.0571215	Sterimol/B1: 2.15915	Sterimol/B2: 3.50469	Sterimol/B3: 4.87967
Sterimol/B4: 7.53027	Sterimol/L: 19.3789

Surface and Volume Properties
Accessible surface: 644.036	Positive charged surface: 487.427	Negative charged surface: 156.609	Volume: 337.5
Hydrophobic surface: 561.985	Hydrophilic surface: 82.051

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.