MMsINC Database Search


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MMsINC code: MMs00414868

Type: Neutral
Formula: C₁₉H₂₄N₄O

SMILES:

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

InChI:

InChI=1/C19H24N4O/c1-3-15-5-4-6-17(13-15)22-18(24)16-8-11-23(12-9-16)19-20-10-7-14(2)21-19/h4-7,10,13,16H,3,8-9,11-12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8987 kcal/mol

Physical Properties
Molecular Weight: 324.428 g/mol	logS: -4.42471	SlogP: 3.20249	Reactive groups: 0

Topological Properties
Globularity: 0.0443693	Sterimol/B1: 2.5971	Sterimol/B2: 2.96204	Sterimol/B3: 4.75109
Sterimol/B4: 6.30196	Sterimol/L: 19.1573

Surface and Volume Properties
Accessible surface: 617.396	Positive charged surface: 454.189	Negative charged surface: 163.207	Volume: 331
Hydrophobic surface: 532.053	Hydrophilic surface: 85.343

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.