MMsINC Database Search


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MMsINC code: MMs02996123

Type: Neutral
Formula: C₁₉H₂₄N₄O₂

SMILES:

O=C(NCCCCCCCNC(=O)c1ccncc1)c1ccncc1

InChI:

InChI=1/C19H24N4O2/c24-18(16-6-12-20-13-7-16)22-10-4-2-1-3-5-11-23-19(25)17-8-14-21-15-9-17/h6-9,12-15H,1-5,10-11H2,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.529 kcal/mol

Physical Properties
Molecular Weight: 340.427 g/mol	logS: -2.2775	SlogP: 2.5869	Reactive groups: 0

Topological Properties
Globularity: 0.00593476	Sterimol/B1: 2.37479	Sterimol/B2: 2.37676	Sterimol/B3: 3.24689
Sterimol/B4: 5.28041	Sterimol/L: 24.4699

Surface and Volume Properties
Accessible surface: 674.233	Positive charged surface: 505.101	Negative charged surface: 169.131	Volume: 344.875
Hydrophobic surface: 555.4	Hydrophilic surface: 118.833

Pharmacophoric Properties
Hydrogen bond donors: 2	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.