MMsINC Database Search


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MMsINC code: MMs00416471

Type: Neutral
Formula: C₁₉H₂₄N₄O₂

SMILES:

O(C)c1cc(NC(=O)C2CCCN(C2)c2nc(cc(n2)C)C)ccc1

InChI:

InChI=1/C19H24N4O2/c1-13-10-14(2)21-19(20-13)23-9-5-6-15(12-23)18(24)22-16-7-4-8-17(11-16)25-3/h4,7-8,10-11,15H,5-6,9,12H2,1-3H3,(H,22,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2854 kcal/mol

Physical Properties
Molecular Weight: 340.427 g/mol	logS: -3.79934	SlogP: 2.95714	Reactive groups: 0

Topological Properties
Globularity: 0.0541326	Sterimol/B1: 2.14477	Sterimol/B2: 2.99698	Sterimol/B3: 4.47836
Sterimol/B4: 9.26648	Sterimol/L: 18.5647

Surface and Volume Properties
Accessible surface: 638.174	Positive charged surface: 466.754	Negative charged surface: 171.42	Volume: 337.75
Hydrophobic surface: 572.43	Hydrophilic surface: 65.744

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