MMsINC Database Search


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MMsINC code: MMs00245075

Type: Neutral
Formula: C₁₉H₂₄N₄O₂

SMILES:

O(CC)c1ccccc1NC(=O)C1CCCN(C1)c1nc(ccn1)C

InChI:

InChI=1/C19H24N4O2/c1-3-25-17-9-5-4-8-16(17)22-18(24)15-7-6-12-23(13-15)19-20-11-10-14(2)21-19/h4-5,8-11,15H,3,6-7,12-13H2,1-2H3,(H,22,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2521 kcal/mol

Physical Properties
Molecular Weight: 340.427 g/mol	logS: -3.81316	SlogP: 3.03882	Reactive groups: 0

Topological Properties
Globularity: 0.0303944	Sterimol/B1: 2.40914	Sterimol/B2: 2.61878	Sterimol/B3: 3.47849
Sterimol/B4: 9.66233	Sterimol/L: 17.1198

Surface and Volume Properties
Accessible surface: 630.458	Positive charged surface: 462.664	Negative charged surface: 167.794	Volume: 337.25
Hydrophobic surface: 549.021	Hydrophilic surface: 81.437

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.