MMsINC Database Search


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MMsINC code: MMs00245032

Type: Neutral
Formula: C₁₈H₂₂N₄O

SMILES:

O=C(Nc1ccc(cc1)C)C1CCCN(C1)c1nc(ccn1)C

InChI:

InChI=1/C18H22N4O/c1-13-5-7-16(8-6-13)21-17(23)15-4-3-11-22(12-15)18-19-10-9-14(2)20-18/h5-10,15H,3-4,11-12H2,1-2H3,(H,21,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9384 kcal/mol

Physical Properties
Molecular Weight: 310.401 g/mol	logS: -3.90949	SlogP: 2.94854	Reactive groups: 0

Topological Properties
Globularity: 0.0219456	Sterimol/B1: 2.68897	Sterimol/B2: 3.26919	Sterimol/B3: 3.92289
Sterimol/B4: 6.47815	Sterimol/L: 18.3199

Surface and Volume Properties
Accessible surface: 594.112	Positive charged surface: 418.582	Negative charged surface: 175.531	Volume: 312
Hydrophobic surface: 534.319	Hydrophilic surface: 59.793

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.