MMsINC Database Search


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MMsINC code: MMs00327899

Type: Neutral
Formula: C₁₈H₂₂N₄O

SMILES:

O=C(Nc1cc(ccc1)C)C1CCN(CC1)c1nc(ccn1)C

InChI:

InChI=1/C18H22N4O/c1-13-4-3-5-16(12-13)21-17(23)15-7-10-22(11-8-15)18-19-9-6-14(2)20-18/h3-6,9,12,15H,7-8,10-11H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7572 kcal/mol

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

Topological Properties
Globularity: 0.0493752	Sterimol/B1: 2.53091	Sterimol/B2: 3.36682	Sterimol/B3: 5.2429
Sterimol/B4: 5.44074	Sterimol/L: 18.849

Surface and Volume Properties
Accessible surface: 589.267	Positive charged surface: 423.386	Negative charged surface: 165.881	Volume: 311
Hydrophobic surface: 525.057	Hydrophilic surface: 64.21

Pharmacophoric Properties
Hydrogen bond donors: 1	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.