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MMsINC code: MMs01722149

Type: Ionized
Formula: C₁₉H₂₉N₄O+

SMILES:

O=C(Nc1n(nc(c1)C(C)(C)C)-c1ccccc1)C[NH2+]C(C)(C)C

InChI:

InChI=1/C19H28N4O/c1-18(2,3)15-12-16(21-17(24)13-20-19(4,5)6)23(22-15)14-10-8-7-9-11-14/h7-12,20H,13H2,1-6H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.534 kcal/mol

Physical Properties
Molecular Weight: 329.468 g/mol	logS: -3.69502	SlogP: 2.4702	Reactive groups: 0

Topological Properties
Globularity: 0.0599468	Sterimol/B1: 2.33754	Sterimol/B2: 2.37721	Sterimol/B3: 5.02887
Sterimol/B4: 10.6368	Sterimol/L: 16.3496

Surface and Volume Properties
Accessible surface: 644.072	Positive charged surface: 426.079	Negative charged surface: 217.993	Volume: 356.75
Hydrophobic surface: 494.076	Hydrophilic surface: 149.996

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01722148
ENAMINE-ZINC07063191