MMsINC Database Search


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MMsINC code: MMs00414782

Type: Neutral
Formula: C₁₈H₂₂N₄O

SMILES:

O=C(Nc1ccccc1CC)C1CCN(CC1)c1ncccn1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8496 kcal/mol

Physical Properties
Molecular Weight: 310.401 g/mol	logS: -3.79787	SlogP: 2.89407	Reactive groups: 0

Topological Properties
Globularity: 0.050587	Sterimol/B1: 2.43361	Sterimol/B2: 3.26363	Sterimol/B3: 3.49269
Sterimol/B4: 7.24406	Sterimol/L: 18.0917

Surface and Volume Properties
Accessible surface: 570.335	Positive charged surface: 419.101	Negative charged surface: 151.234	Volume: 313.375
Hydrophobic surface: 495.927	Hydrophilic surface: 74.408

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.