MMsINC Database Search


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MMsINC code: MMs00414372

Type: Neutral
Formula: C₁₈H₂₂N₄O₂

SMILES:

O(CC)c1cc(NC(=O)C2CCN(CC2)c2nccnc2)ccc1

InChI:

InChI=1/C18H22N4O2/c1-2-24-16-5-3-4-15(12-16)21-18(23)14-6-10-22(11-7-14)17-13-19-8-9-20-17/h3-5,8-9,12-14H,2,6-7,10-11H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.12 kcal/mol

Physical Properties
Molecular Weight: 326.4 g/mol	logS: -1.79015	SlogP: 2.7304	Reactive groups: 0

Topological Properties
Globularity: 0.0363424	Sterimol/B1: 2.46216	Sterimol/B2: 2.70065	Sterimol/B3: 4.27085
Sterimol/B4: 5.5409	Sterimol/L: 21.226

Surface and Volume Properties
Accessible surface: 604.269	Positive charged surface: 465.994	Negative charged surface: 138.275	Volume: 319.625
Hydrophobic surface: 501.151	Hydrophilic surface: 103.118

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.