MMsINC Database Search


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MMsINC code: MMs00414885

Type: Neutral
Formula: C₁₉H₂₄N₄O₂

SMILES:

O(C)c1ccccc1CNC(=O)C1CCN(CC1)c1nc(ccn1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2027 kcal/mol

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

Topological Properties
Globularity: 0.0526252	Sterimol/B1: 2.1472	Sterimol/B2: 3.71763	Sterimol/B3: 3.80333
Sterimol/B4: 7.57551	Sterimol/L: 17.9356

Surface and Volume Properties
Accessible surface: 636.787	Positive charged surface: 482.647	Negative charged surface: 154.14	Volume: 339.125
Hydrophobic surface: 563.17	Hydrophilic surface: 73.617

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.