MMsINC Database Search


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MMsINC code: MMs00414842

Type: Neutral
Formula: C₁₉H₂₄N₄O₂

SMILES:

O(C)c1ccc(cc1NC(=O)C1CCN(CC1)c1nc(ccn1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9931 kcal/mol

Physical Properties
Molecular Weight: 340.427 g/mol	logS: -3.95987	SlogP: 2.95714	Reactive groups: 0

Topological Properties
Globularity: 0.0657821	Sterimol/B1: 2.06082	Sterimol/B2: 3.46892	Sterimol/B3: 4.84155
Sterimol/B4: 8.69658	Sterimol/L: 18.1243

Surface and Volume Properties
Accessible surface: 633.296	Positive charged surface: 485.818	Negative charged surface: 147.478	Volume: 339.25
Hydrophobic surface: 568.948	Hydrophilic surface: 64.348

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.