MMsINC Database Search


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MMsINC code: MMs00414858

Type: Neutral
Formula: C₁₉H₂₄N₄O

SMILES:

O=C(Nc1cc(ccc1C)C)C1CCN(CC1)c1nc(ccn1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9026 kcal/mol

Physical Properties
Molecular Weight: 324.428 g/mol	logS: -4.06996	SlogP: 3.25696	Reactive groups: 0

Topological Properties
Globularity: 0.0700846	Sterimol/B1: 2.10249	Sterimol/B2: 3.34636	Sterimol/B3: 4.89697
Sterimol/B4: 7.37447	Sterimol/L: 18.153

Surface and Volume Properties
Accessible surface: 614.93	Positive charged surface: 442.804	Negative charged surface: 172.126	Volume: 329.375
Hydrophobic surface: 562.073	Hydrophilic surface: 52.857

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.