MMsINC Database Search


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MMsINC code: MMs01009823

Type: Neutral
Formula: C₁₉H₂₄N₄O

SMILES:

O=C(Nc1ccc(cc1)CCC)C1CCCN(C1)c1nccnc1

InChI:

InChI=1/C19H24N4O/c1-2-4-15-6-8-17(9-7-15)22-19(24)16-5-3-12-23(14-16)18-13-20-10-11-21-18/h6-11,13,16H,2-5,12,14H2,1H3,(H,22,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.65 kcal/mol

Physical Properties
Molecular Weight: 324.428 g/mol	logS: -2.91692	SlogP: 3.28417	Reactive groups: 0

Topological Properties
Globularity: 0.0478016	Sterimol/B1: 2.6407	Sterimol/B2: 4.84011	Sterimol/B3: 4.92827
Sterimol/B4: 6.2403	Sterimol/L: 18.0284

Surface and Volume Properties
Accessible surface: 620.472	Positive charged surface: 473.168	Negative charged surface: 147.304	Volume: 331.125
Hydrophobic surface: 527.843	Hydrophilic surface: 92.629

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.