MMsINC Database Search


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MMsINC code: MMs01521823

Type: Neutral
Formula: C₁₇H₂₀N₄O

SMILES:

O=C(N1CCN(CC1)c1ncccn1)c1ccc(cc1)CC

InChI:

InChI=1/C17H20N4O/c1-2-14-4-6-15(7-5-14)16(22)20-10-12-21(13-11-20)17-18-8-3-9-19-17/h3-9H,2,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.695 kcal/mol

Physical Properties
Molecular Weight: 296.374 g/mol	logS: -3.78935	SlogP: 2.00137	Reactive groups: 0

Topological Properties
Globularity: 0.0756465	Sterimol/B1: 2.50703	Sterimol/B2: 3.16912	Sterimol/B3: 4.11005
Sterimol/B4: 7.44751	Sterimol/L: 16.0024

Surface and Volume Properties
Accessible surface: 556.658	Positive charged surface: 414.766	Negative charged surface: 141.892	Volume: 297.125
Hydrophobic surface: 469.266	Hydrophilic surface: 87.392

Pharmacophoric Properties
Hydrogen bond donors: 0	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.