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MMsINC code: MMs00414834

Type: Neutral
Formula: C₁₉H₂₄N₄O

SMILES:

O=C(NCCc1ccccc1)C1CCN(CC1)c1nc(ccn1)C

InChI:

InChI=1/C19H24N4O/c1-15-7-11-21-19(22-15)23-13-9-17(10-14-23)18(24)20-12-8-16-5-3-2-4-6-16/h2-7,11,17H,8-10,12-14H2,1H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0314 kcal/mol

Physical Properties
Molecular Weight: 324.428 g/mol	logS: -3.44108	SlogP: 2.36029	Reactive groups: 0

Topological Properties
Globularity: 0.0260809	Sterimol/B1: 2.23611	Sterimol/B2: 3.32855	Sterimol/B3: 3.38406
Sterimol/B4: 6.76432	Sterimol/L: 20.5041

Surface and Volume Properties
Accessible surface: 629.5	Positive charged surface: 452.681	Negative charged surface: 176.819	Volume: 331.125
Hydrophobic surface: 562.079	Hydrophilic surface: 67.421

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.