MMsINC Database Search


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MMsINC code: MMs00245222

Type: Neutral
Formula: C₁₉H₂₄N₄O

SMILES:

O=C(NCc1ccc(cc1)C)C1CCCN(C1)c1nc(ccn1)C

InChI:

InChI=1/C19H24N4O/c1-14-5-7-16(8-6-14)12-21-18(24)17-4-3-11-23(13-17)19-20-10-9-15(2)22-19/h5-10,17H,3-4,11-13H2,1-2H3,(H,21,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9137 kcal/mol

Physical Properties
Molecular Weight: 324.428 g/mol	logS: -3.85353	SlogP: 2.89264	Reactive groups: 0

Topological Properties
Globularity: 0.0556663	Sterimol/B1: 2.80589	Sterimol/B2: 3.12721	Sterimol/B3: 4.22174
Sterimol/B4: 8.16252	Sterimol/L: 17.241

Surface and Volume Properties
Accessible surface: 629.574	Positive charged surface: 446.184	Negative charged surface: 183.39	Volume: 333.25
Hydrophobic surface: 557.26	Hydrophilic surface: 72.314

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.