MMsINC Database Search


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MMsINC code: MMs00245053

Type: Neutral
Formula: C₁₉H₂₄N₄O

SMILES:

O=C(Nc1ccc(cc1C)C)C1CCCN(C1)c1nc(ccn1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2106 kcal/mol

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

Topological Properties
Globularity: 0.0288677	Sterimol/B1: 2.56668	Sterimol/B2: 3.82337	Sterimol/B3: 4.09407
Sterimol/B4: 6.3369	Sterimol/L: 18.138

Surface and Volume Properties
Accessible surface: 613.915	Positive charged surface: 432.869	Negative charged surface: 181.047	Volume: 331
Hydrophobic surface: 560.321	Hydrophilic surface: 53.594

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.