MMsINC Database Search


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MMsINC code: MMs00414374

Type: Neutral
Formula: C₁₈H₂₂N₄O₃

SMILES:

O(C)c1cc(NC(=O)C2CCN(CC2)c2nccnc2)ccc1OC

InChI:

InChI=1/C18H22N4O3/c1-24-15-4-3-14(11-16(15)25-2)21-18(23)13-5-9-22(10-6-13)17-12-19-7-8-20-17/h3-4,7-8,11-13H,5-6,9-10H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.094 kcal/mol

Physical Properties
Molecular Weight: 342.399 g/mol	logS: -1.51332	SlogP: 2.3489	Reactive groups: 0

Topological Properties
Globularity: 0.045343	Sterimol/B1: 2.0263	Sterimol/B2: 3.5147	Sterimol/B3: 4.25224
Sterimol/B4: 7.54207	Sterimol/L: 19.7568

Surface and Volume Properties
Accessible surface: 611.874	Positive charged surface: 509.879	Negative charged surface: 101.995	Volume: 327.75
Hydrophobic surface: 523.658	Hydrophilic surface: 88.216

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.