MMsINC Database Search


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MMsINC code: MMs00245049

Type: Neutral
Formula: C₁₉H₂₄N₄O

SMILES:

O=C(Nc1c(cccc1C)C)C1CCCN(C1)c1nc(ccn1)C

InChI:

InChI=1/C19H24N4O/c1-13-6-4-7-14(2)17(13)22-18(24)16-8-5-11-23(12-16)19-20-10-9-15(3)21-19/h4,6-7,9-10,16H,5,8,11-12H2,1-3H3,(H,22,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7234 kcal/mol

Physical Properties
Molecular Weight: 324.428 g/mol	logS: -3.75651	SlogP: 3.25696	Reactive groups: 0

Topological Properties
Globularity: 0.0340997	Sterimol/B1: 2.32552	Sterimol/B2: 3.66035	Sterimol/B3: 3.83668
Sterimol/B4: 6.84259	Sterimol/L: 17.1027

Surface and Volume Properties
Accessible surface: 588.56	Positive charged surface: 419.973	Negative charged surface: 168.588	Volume: 331.5
Hydrophobic surface: 539.761	Hydrophilic surface: 48.799

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.