MMsINC Database Search


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MMsINC code: MMs01681408

Type: Neutral
Formula: C₁₇H₂₀N₄O

SMILES:

O=C(NC)c1nccc(N2CCN(CC2)c2ccccc2)c1

InChI:

InChI=1/C17H20N4O/c1-18-17(22)16-13-15(7-8-19-16)21-11-9-20(10-12-21)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=189.16 kcal/mol

Physical Properties
Molecular Weight: 296.374 g/mol	logS: -2.22379	SlogP: 1.7678	Reactive groups: 0

Topological Properties
Globularity: 0.0284669	Sterimol/B1: 2.5362	Sterimol/B2: 2.64853	Sterimol/B3: 3.35678
Sterimol/B4: 6.19232	Sterimol/L: 18.7842

Surface and Volume Properties
Accessible surface: 546.989	Positive charged surface: 407.035	Negative charged surface: 139.954	Volume: 294.875
Hydrophobic surface: 454.032	Hydrophilic surface: 92.957

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.