MMsINC Database Search


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MMsINC code: MMs00265655

Type: Neutral
Formula: C₁₈H₂₄N₄O₂

SMILES:

O=C(NCCCn1ccnc1)c1ccccc1NC(=O)C(C)(C)C

InChI:

InChI=1/C18H24N4O2/c1-18(2,3)17(24)21-15-8-5-4-7-14(15)16(23)20-9-6-11-22-12-10-19-13-22/h4-5,7-8,10,12-13H,6,9,11H2,1-3H3,(H,20,23)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6293 kcal/mol

Physical Properties
Molecular Weight: 328.416 g/mol	logS: -2.84011	SlogP: 2.9542	Reactive groups: 0

Topological Properties
Globularity: 0.0419698	Sterimol/B1: 3.02463	Sterimol/B2: 3.43599	Sterimol/B3: 4.18812
Sterimol/B4: 7.94828	Sterimol/L: 18.4747

Surface and Volume Properties
Accessible surface: 619.297	Positive charged surface: 435.552	Negative charged surface: 183.745	Volume: 331.875
Hydrophobic surface: 482.995	Hydrophilic surface: 136.302

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.